Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Basis set ECP60MDF_WCVDZ for Hg, ECP60MDF

!  basis set of Peterson and Puzzarini, Ref 39, for PP of Ref 37.
s,Hg,0.41480400E+02,0.22532800E+02,0.14079000E+02,0.57247400E+01,0.14794800E+01,0.68826600E+00,0.16418100E+00,0.57223000E-01,0.23359000E+01;
C,1.08,0.10072000E-01,-0.11478100E+00,0.35640800E+00,-0.84844300E+00,0.94059600E+00,0.43532900E+00,0.13178000E-01,-0.23140000E-02;
C,1.08,0.20320000E-02,-0.32314000E-01,0.11535000E+00,-0.31776300E+00,0.51352300E+00,0.25005000E+00,-0.64884100E+00,-0.55994300E+00;
C,1.08,0.21828000E-01,-0.15556400E+00,0.38602500E+00,-0.89610400E+00,0.23321950E+01,-0.15976600E+01,-0.10536460E+01,0.12895360E+01;
C,8.08,0.10000000E+01;
C,9.09,0.10000000E+01;
p,Hg,0.10580500E+02,0.68053900E+01,0.17901600E+01,0.86226100E+00,0.37527700E+00,0.12842100E+00,0.43447000E-01,0.23585000E+01;
C,1.07,0.12869200E+00,-0.36084200E+00,0.56411700E+00,0.50027400E+00,0.11378500E+00,0.29390000E-02,0.48800000E-03;
C,1.07,-0.34443000E-01,0.10092900E+00,-0.19243900E+00,-0.19606900E+00,0.10420400E+00,0.58738700E+00,0.47278300E+00;
C,1.07,0.71468000E-01,-0.21085900E+00,0.44520400E+00,0.39160800E+00,-0.66708300E+00,-0.61957400E+00,-0.90900000E-03;
C,7.07,0.10000000E+01;
C,8.08,0.10000000E+01;
d,Hg,0.11584100E+02,0.72487900E+01,0.19366200E+01,0.89874800E+00,0.38693100E+00,0.15046600E+00,0.22228000E+01;
C,1.06,0.16729000E-01,-0.69558000E-01,0.30343700E+00,0.45487800E+00,0.33680800E+00,0.11301600E+00;
C,1.06,-0.24984000E-01,0.10410300E+00,-0.61698600E+00,-0.35382600E+00,0.68728000E+00,0.39309000E+00;
C,6.06,0.10000000E+01;
C,7.07,0.10000000E+01;
f,Hg,0.22727000E+01,0.99740000E+00;
C,1.01,0.10000000E+01;
C,2.02,0.10000000E+01;
! References:
! [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005).
! [39] K.A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005).


 





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