Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Basis set ECP60MDF_AVTZ for Hg, ECP60MDF

!  basis set of Peterson and Puzzarini, Ref 39, for PP of Ref 37.
s,Hg,0.98305800E+02,0.19640600E+02,0.12339700E+02,0.77478200E+01,0.48629100E+01,0.15771900E+01,0.75292600E+00,0.23511200E+00,0.10396800E+00,0.43400000E-01,0.18100000E-01;
C,1.10,0.10330000E-02,-0.10638200E+00,0.53207300E+00,-0.52232400E+00,-0.53732100E+00,0.88478800E+00,0.51383400E+00,0.29407000E-01,-0.61590000E-02,0.13840000E-02;
C,1.10,-0.35600000E-03,0.37909000E-01,-0.20001300E+00,0.22409300E+00,0.17937400E+00,-0.45083300E+00,-0.33905500E+00,0.29341400E+00,0.64462800E+00,0.29162600E+00;
C,1.10,-0.21700000E-03,-0.44067000E-01,0.28769500E+00,-0.18947600E+00,-0.78070400E+00,0.21756040E+01,-0.88658400E+00,-0.18749170E+01,0.12470530E+01,0.35235100E+00;
C,1.10,-0.20930000E-02,0.15578300E+00,-0.79514100E+00,0.99705400E+00,0.59286100E+00,-0.44071970E+01,0.52898370E+01,-0.28866330E+01,0.31587400E+00,0.82261000E+00;
C,10.10,0.10000000E+01;
C,11.11,0.10000000E+01;
p,Hg,0.21406500E+02,0.13392900E+02,0.65102100E+01,0.18222200E+01,0.92650700E+00,0.45508200E+00,0.19276000E+00,0.78689000E-01,0.31729000E-01,0.12800000E-01;
C,1.09,-0.12837000E-01,0.86531000E-01,-0.30804100E+00,0.53279400E+00,0.48220700E+00,0.15469500E+00,0.13201000E-01,0.58500000E-03,0.20000000E-04;
C,1.09,0.26690000E-02,-0.21877000E-01,0.86539000E-01,-0.18476800E+00,-0.17739500E+00,0.97700000E-03,0.35360300E+00,0.54358200E+00,0.24553900E+00;
C,1.09,0.61400000E-02,-0.48056000E-01,0.18910600E+00,-0.43811900E+00,-0.43219300E+00,0.45705700E+00,0.69535700E+00,0.14201600E+00,0.20300000E-02;
C,1.09,0.13014000E-01,-0.89097000E-01,0.34802000E+00,-0.12184470E+01,0.12322800E+00,0.16284380E+01,-0.78245100E+00,-0.51125400E+00,0.16511000E-01;
C,9.09,0.10000000E+01;
C,10.10,0.10000000E+01;
d,Hg,0.86988100E+02,0.11991300E+02,0.69364800E+01,0.20864100E+01,0.10766400E+01,0.53115300E+00,0.24880800E+00,0.10817000E+00,0.47000000E-01;
C,1.08,0.58000000E-04,0.12779000E-01,-0.68963000E-01,0.24156300E+00,0.38785800E+00,0.34544100E+00,0.19150900E+00,0.46502000E-01;
C,1.08,0.50000000E-04,0.19246000E-01,-0.10348700E+00,0.48476900E+00,0.50695100E+00,-0.36257200E+00,-0.57298000E+00,-0.16663700E+00;
C,1.08,-0.43000000E-04,0.33760000E-01,-0.17461000E+00,0.12017020E+01,-0.50309300E+00,-0.11299990E+01,0.77493100E+00,0.36553400E+00;
C,8.08,0.10000000E+01;
C,9.09,0.10000000E+01;
f,Hg,0.15814000E+01,0.54230000E+00,0.21820000E+00;
C,1.01,0.10000000E+01;
C,2.02,0.10000000E+01;
C,3.03,0.10000000E+01;
g,Hg,0.13737000E+01,0.63610000E+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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