Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Basis set ECP60MDF_V5Z for Hg, ECP60MDF

!  basis set of Peterson and Puzzarini, Ref 39, for PP of Ref 37.
s,Hg,0.24256200E+05,0.37734800E+04,0.89998700E+03,0.25209400E+03,0.34357900E+02,0.21375700E+02,0.13301100E+02,0.82431100E+01,0.49065100E+01,0.19632300E+01,0.12039600E+01,0.67079100E+00,0.33046600E+00,0.15682600E+00,0.73630000E-01,0.34494000E-01;
C,1.16,0.30000000E-05,0.18000000E-04,0.79000000E-04,0.24100000E-03,0.14945000E-01,-0.14023100E+00,0.49157500E+00,-0.36238600E+00,-0.67381200E+00,0.45420100E+00,0.66447600E+00,0.30895500E+00,0.32181000E-01,-0.44000000E-04,0.32600000E-03,-0.62000000E-04;
C,1.16,-0.10000000E-05,-0.70000000E-05,-0.29000000E-04,-0.97000000E-04,-0.49950000E-02,0.49150000E-01,-0.18273000E+00,0.15655600E+00,0.24146200E+00,-0.22997700E+00,-0.34569900E+00,-0.24957100E+00,0.11618000E+00,0.48717200E+00,0.50693900E+00,0.13690900E+00;
C,1.16,-0.20000000E-05,-0.17000000E-04,-0.59000000E-04,-0.25700000E-03,-0.89590000E-02,0.99372000E-01,-0.38928200E+00,0.31908200E+00,0.64969100E+00,-0.79453800E+00,-0.14060670E+01,0.66753400E+00,0.17043280E+01,-0.12456700E+00,-0.80119200E+00,-0.20664700E+00;
C,1.16,-0.20000000E-05,-0.31000000E-04,-0.38000000E-04,-0.53100000E-03,-0.26600000E-03,0.73199000E-01,-0.36649800E+00,0.10946500E+00,0.15137210E+01,-0.32985820E+01,-0.81180000E+00,0.52250350E+01,-0.21531590E+01,-0.17372880E+01,0.12073990E+01,0.31934000E+00;
C,1.16,0.60000000E-05,0.20000000E-04,0.25900000E-03,0.91000000E-04,0.47938000E-01,-0.35556500E+00,0.12352560E+01,-0.12614050E+01,-0.18952780E+01,0.12323801E+02,-0.16178966E+02,0.57670460E+01,0.33827640E+01,-0.46070450E+01,0.14773980E+01,0.38184900E+00;
C,1.16,0.37000000E-04,-0.25000000E-03,0.23360000E-02,-0.71530000E-02,0.54999300E+00,-0.29698880E+01,0.84001390E+01,-0.13288099E+02,0.94759520E+01,0.42099070E+01,-0.18551476E+02,0.22505830E+02,-0.16432281E+02,0.84903940E+01,-0.20261440E+01,-0.33615600E+00;
C,16.16,0.10000000E+01;
p,Hg,0.28830900E+03,0.36992400E+02,0.22799000E+02,0.13008400E+02,0.81259700E+01,0.50778000E+01,0.21721700E+01,0.12037300E+01,0.63270000E+00,0.30467800E+00,0.13789500E+00,0.61302000E-01,0.26905000E-01;
C,1.13,0.21000000E-04,0.18080000E-02,-0.17354000E-01,0.12103200E+00,-0.18827000E+00,-0.18765300E+00,0.36516500E+00,0.51840100E+00,0.28128000E+00,0.51717000E-01,0.24510000E-02,0.72500000E-03,-0.12200000E-03;
C,1.13,-0.60000000E-05,-0.47300000E-03,0.47100000E-02,-0.34591000E-01,0.57773000E-01,0.49953000E-01,-0.12292200E+00,-0.18410600E+00,-0.99869000E-01,0.14488200E+00,0.42290100E+00,0.45789300E+00,0.15365600E+00;
C,1.13,-0.16000000E-04,-0.81600000E-03,0.92200000E-02,-0.71617000E-01,0.11894900E+00,0.11729200E+00,-0.28958900E+00,-0.48599800E+00,0.12937000E-01,0.66975700E+00,0.44129800E+00,0.47094000E-01,0.28320000E-02;
C,1.13,0.40000000E-04,0.21200000E-03,-0.10109000E-01,0.10373900E+00,-0.16355300E+00,-0.28429600E+00,0.86326200E+00,0.80065900E+00,-0.16073300E+01,-0.34046700E+00,0.94498400E+00,0.15753700E+00,0.66870000E-02;
C,1.13,-0.84000000E-04,0.12770000E-02,0.88120000E-02,-0.14737800E+00,0.22070800E+00,0.66737700E+00,-0.33382180E+01,0.29409630E+01,0.77529900E+00,-0.23927820E+01,0.10171480E+01,0.31202200E+00,0.42080000E-02;
C,1.13,0.75300000E-03,-0.66882000E-01,0.31410000E+00,-0.11946480E+01,0.24403600E+01,-0.14844780E+01,-0.36799730E+01,0.81501310E+01,-0.76441180E+01,0.38692040E+01,-0.52252000E+00,-0.61500400E+00,0.25847000E-01;
C,13.13,0.10000000E+01;
d,Hg,0.15449100E+03,0.37961400E+02,0.23380200E+02,0.14372700E+02,0.66541500E+01,0.22020300E+01,0.12220700E+01,0.66009800E+00,0.34602100E+00,0.17478500E+00,0.83113000E-01;
C,1.11,0.18000000E-04,0.34900000E-03,-0.14990000E-02,0.93000000E-02,-0.66736000E-01,0.20073600E+00,0.33463500E+00,0.33022000E+00,0.22879800E+00,0.10256900E+00,0.18604000E-01;
C,1.11,0.40000000E-05,-0.11470000E-02,0.42700000E-02,-0.16149000E-01,0.10165600E+00,-0.39680200E+00,-0.55379700E+00,0.11656300E+00,0.53103300E+00,0.34190800E+00,0.62624000E-01;
C,1.11,0.18800000E-03,-0.58490000E-02,0.21139000E-01,-0.47168000E-01,0.19059300E+00,-0.10589730E+01,-0.18085000E-01,0.13513820E+01,-0.20388100E+00,-0.64196300E+00,-0.15794900E+00;
C,1.11,0.67300000E-03,-0.12405000E-01,0.39463000E-01,-0.30937000E-01,-0.19638300E+00,0.24360170E+01,-0.34313870E+01,0.11267870E+01,0.11238320E+01,-0.82296600E+00,-0.27171100E+00;
C,1.11,0.60650000E-02,-0.13248400E+00,0.44859700E+00,-0.63026500E+00,0.47236600E+00,0.19586280E+01,-0.53396920E+01,0.66326640E+01,-0.47620760E+01,0.15787430E+01,0.20927300E+00;
C,11.11,0.10000000E+01;
f,Hg,0.25850000E+01,0.12745000E+01,0.62840000E+00,0.30980000E+00;
C,1.01,0.10000000E+01;
C,2.02,0.10000000E+01;
C,3.03,0.10000000E+01;
C,4.04,0.10000000E+01;
g,Hg,0.28458000E+01,0.12668000E+01,0.56390000E+00;
C,1.01,0.10000000E+01;
C,2.02,0.10000000E+01;
C,3.03,0.10000000E+01;
h,Hg,0.21886000E+01,0.88840000E+00;
C,1.01,0.10000000E+01;
C,2.02,0.10000000E+01;
i,Hg,0.18261000E+01;
C,1.01,0.10000000E+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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