07/10/2014:
Ac, Th and Pa ECP60MDF and basis set were added (small-core ECPs adjusted to AE MCDHF/DC+B finite nucleus reference data)
03/05/2013:
ECPs (MDFB, MDFQ) and basis set were added for superheavy elements (E111 to E120) (small-core ECPs adjusted to AE MCDHF/DC+B (+QED) finite nucleus reference data)
10/12/2012:
U ECP60MDF and basis set were added (small-core ECP adjusted to AE MCDHF/DC+B finite nucleus reference data)
10/01/2010:
The www-pages were moved from Stuttgart to Cologne
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
03/05/2013:
ECPs (MDFB, MDFQ) and basis set were added for superheavy elements (E111 to E120) (small-core ECPs adjusted to AE MCDHF/DC+B (+QED) finite nucleus reference data)
10/12/2012:
U ECP60MDF and basis set were added (small-core ECP adjusted to AE MCDHF/DC+B finite nucleus reference data)
10/01/2010:
The www-pages were moved from Stuttgart to Cologne
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
03/05/2013:
ECPs (MDFB, MDFQ) and basis set were added for superheavy elements (E111 to E120) (small-core ECPs adjusted to AE MCDHF/DC+B (+QED) finite nucleus reference data)
10/12/2012:
U ECP60MDF and basis set were added (small-core ECP adjusted to AE MCDHF/DC+B finite nucleus reference data)
10/01/2010:
The www-pages were moved from Stuttgart to Cologne
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
10/12/2012:
U ECP60MDF and basis set were added (small-core ECP adjusted to AE MCDHF/DC+B finite nucleus reference data)
10/01/2010:
The www-pages were moved from Stuttgart to Cologne
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
10/12/2012:
U ECP60MDF and basis set were added (small-core ECP adjusted to AE MCDHF/DC+B finite nucleus reference data)
10/01/2010:
The www-pages were moved from Stuttgart to Cologne
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
10/01/2010:
The www-pages were moved from Stuttgart to Cologne
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
10/01/2010:
The www-pages were moved from Stuttgart to Cologne
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
06/09/2009:
Sorry, preliminary parameters of the new ECP60MDF PPs for Hf - Pt
were put on the web,
in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
were put on the web, in our last release.
The correct (published) ones are given now.
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
05/07/2009:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core
lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
and correlation-consistent basis sets for the 5d elements Hf - Pt.
3f2g polarization functions for the trivalent 4f-in-core lanthanide pseudopotentials.
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
10/10/2008:
New tetravalent 4f-in-core PPs for lanthanides,
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
new penta- and hexavalent 5f-in-core PPs for actinides.
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
07/02/2007:
Old large-core PPs for actinides replaced by
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
new MWB-adjusted f-in-core pseudopotentials and basis sets.
Updates for Gd and Rh.
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
05/07/2007:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
and correlation-consistent basis sets for the 4d elements Y - Pd.
Updates for Rb and I.
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
03/14/2006:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
for group 2 added.
Also included are new basis sets of f-in-core potentials
for trivalent lanthanide ions in crystals.
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
12/22/2005:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12
developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
for group 1 added.
Also included are new correlation-consistent cc-pVnZ, aug-cc-pVnZ, and cc-pwCVnZ basis sets (n = 2 - 5)
for the MCDHF potentials of groups 11 and 12 developed by K.A. Peterson and co-workers,
cf. also
EMSL Gaussian Basis Set Library
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
10/27/2004:
New MCDHF-adjusted small-core pseudopotentials, SO potentials
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
and basis sets for the group 11 and 12 elements
(Note: The old Cu, Zn PPs have now MWB labels)
Segmented basis sets (corresponding to the ANO ones)
for the 4f and 5f elements
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
10/07/2003:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
for the post-d elements of groups 16 - 18 added.
Also included are new correlation-consistent cc-pVnZ and aug-cc-pVnZ basis sets (n = 2 - 5)
for the small-core MCDHF potentials of all post-d main-group elements
developed by Kirk A. Peterson, cf. also
EMSL Gaussian Basis Set Library
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
02/07/2003:
Valence spin-orbit operators added
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
for Ac - Lr small-core PPs
Note: Valence means here the 5f, 6d, 7p shells;
the operators are for use in (valence) variational
SO calculations, for a perturbative version see Ref. 33.
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
12/27/2002:
Update for Lr small-core pseudopotential
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New actinide ANO basis sets (for Ac - Lr small-core PPs)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
11/30/2001:
Correlation-consistent basis sets by
Martin and Sundermann included
for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
Martin and Sundermann included for Ga - Kr, In - Xe large-core MWB potentials
New large-core MCDHF potentials (including SO and CPP parts) for
Ge - Br, Sn - I, Bi - At
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
08/15/2001:
New small-core pseudopotentials for La, Lu
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
Spin-orbit potentials for lanthanides
New ANO basis sets for La - Lu
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
07/31/2000:
New MCDHF-adjusted small-core pseudopotentials and SO potentials
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
for post-d elements of groups 13, 14, 15
(and corresponding large-core potentials for Pb)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
09/24/1999:
New MCDHF-adjusted small-core pseudopotential for Tl
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
Inclusion of SO potentials into the present data set starts with Tl ECP60MDF
Information on core-polarization potentials (CPP) for large-core pseudopotentials included
Zn ECP28MWB and Cd ECP46MWB basis sets updated
New MP2-optimized basis sets for Ba, Au, Hg, Tl
Note: Update in G94 format not continued! (obsolete)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
08/11/1998:
New MCDHF(+Breit+QED) pseudopotentials for Yb
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New large-core WB pseudopotential for Cd
ANO-contraction for lanthanide small-core basis sets included
Contraction pattern of Ba ECP46MWB (sp)-basis corrected
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
12/23/1997:
New small-core pseudopotentials and basis sets for Ga added (21-ve non-rel. PP, basis sets for 13-ve and 21-ve rel. PP)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New small-core pseudopotentials and basis sets for Tl added (21-ve non-rel. PP, 13-ve and 21-ve rel. PP, basis for 21-ve rel. PP
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
06/27/1997:
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for lanthanides Ce through Yb
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
Large core pseudopotentials and corresponding basis sets for the actinides
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
04/07/1997:
Nonrelativistic basis set label of Y corrected
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New (12s10p8d8f)/[5s5p4d3f] GTO basis sets for Ce, Eu, Gd and Yb
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
03/13/1997:
Dirac Fock MEFIT potential for Iodine included
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
06/04/1996:
Europium ECP52MHF (7s6p5d)/[5s4p3d] basis set corrected
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
11/13/1995:
References sorted by year
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New indium-ecp's added (13 and 21 electrons in the valence shell, respectively)
New gallium-ecp's added (13 and 21 electrons in the valence shell, respectively)