Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Basis set ECP60MDF_VQZ for Hg, ECP60MDF

!  basis set of Peterson and Puzzarini, Ref 39, for PP of Ref 37.
s,Hg,0.86308100E+04,0.12832600E+04,0.28330700E+03,0.34663500E+02,0.21563800E+02,0.13409100E+02,0.78202700E+01,0.48853400E+01,0.17671400E+01,0.96492100E+00,0.49186200E+00,0.21147700E+00,0.91381000E-01,0.39661000E-01;
C,1.14,0.90000000E-05,0.66000000E-04,0.25100000E-03,0.14919000E-01,-0.13621100E+00,0.46136600E+00,-0.36964600E+00,-0.62938200E+00,0.67641000E+00,0.62783500E+00,0.14034500E+00,0.43010000E-02,0.23700000E-03,-0.35000000E-04;
C,1.14,0.40000000E-05,0.25000000E-04,0.97000000E-04,0.51520000E-02,-0.48427000E-01,0.17260800E+00,-0.16461600E+00,-0.21687900E+00,0.33331500E+00,0.37952600E+00,0.96984000E-01,-0.39860800E+00,-0.61676100E+00,-0.22346300E+00;
C,1.14,0.80000000E-05,0.55000000E-04,0.23900000E-03,0.10190000E-01,-0.10201900E+00,0.37746700E+00,-0.35238900E+00,-0.57988700E+00,0.12286510E+01,0.11010790E+01,-0.18511230E+01,-0.82430200E+00,0.95264000E+00,0.32951300E+00;
C,1.14,0.13000000E-04,0.65000000E-04,0.41700000E-03,0.70780000E-02,-0.10582400E+00,0.44188900E+00,-0.29090400E+00,-0.12906930E+01,0.45311250E+01,-0.31426130E+01,-0.21864450E+01,0.35030800E+01,-0.97863600E+00,-0.56916600E+00;
C,1.14,0.90000000E-05,-0.55900000E-03,0.17000000E-02,-0.20810900E+00,0.11201160E+01,-0.29639790E+01,0.45463850E+01,-0.17965670E+01,-0.75297170E+01,0.14332340E+02,-0.11474485E+02,0.47479960E+01,-0.35565500E+00,-0.73549600E+00;
C,14.14,0.10000000E+01;
p,Hg,0.38293800E+02,0.23927100E+02,0.14955500E+02,0.63153600E+01,0.18977500E+01,0.10214900E+01,0.55187900E+00,0.29269700E+00,0.13049200E+00,0.58613000E-01,0.26097000E-01;
C,1.11,0.26410000E-02,-0.21285000E-01,0.77882000E-01,-0.29962900E+00,0.47961600E+00,0.47046500E+00,0.19851000E+00,0.37084000E-01,0.38680000E-02,-0.90000000E-05,0.62000000E-04;
C,1.11,-0.29700000E-03,0.41670000E-02,-0.19267000E-01,0.84923000E-01,-0.16856500E+00,-0.16187500E+00,-0.74477000E-01,0.17212800E+00,0.43389500E+00,0.43989900E+00,0.13939800E+00;
C,1.11,-0.11620000E-02,0.10859000E-01,-0.44097000E-01,0.18812400E+00,-0.40859700E+00,-0.39115500E+00,0.90775000E-01,0.67111200E+00,0.42068100E+00,0.31537000E-01,0.45270000E-02;
C,1.11,-0.45930000E-02,0.28299000E-01,-0.90499000E-01,0.36396600E+00,-0.11777460E+01,-0.20636200E+00,0.16160990E+01,0.22430000E-02,-0.85186300E+00,-0.14875600E+00,-0.10820000E-02;
C,1.11,-0.75320000E-02,0.10401000E-01,0.65739000E-01,-0.52831000E+00,0.31374050E+01,-0.39142240E+01,0.43682600E+00,0.19816000E+01,-0.94441400E+00,-0.33857400E+00,0.13865000E-01;
C,11.11,0.10000000E+01;
d,Hg,0.70149000E+02,0.21695500E+02,0.13498600E+02,0.67047800E+01,0.21920000E+01,0.12171500E+01,0.66097100E+00,0.34888200E+00,0.17706300E+00,0.84258000E-01;
C,1.10,0.87000000E-04,-0.61700000E-03,0.95880000E-02,-0.67271000E-01,0.20299700E+00,0.33312300E+00,0.32681200E+00,0.22831600E+00,0.10441700E+00,0.19531000E-01;
C,1.10,-0.21700000E-03,0.20040000E-02,-0.16165000E-01,0.10272300E+00,-0.40323900E+00,-0.55231600E+00,0.12427600E+00,0.51707100E+00,0.34932500E+00,0.66053000E-01;
C,1.10,-0.71900000E-03,0.88660000E-02,-0.38443000E-01,0.17851800E+00,-0.99595200E+00,-0.99717000E-01,0.13725970E+01,-0.15440200E+00,-0.67510600E+00,-0.16683300E+00;
C,1.10,-0.23960000E-02,0.31437000E-01,-0.45168000E-01,-0.16811100E+00,0.24674650E+01,-0.35155560E+01,0.12021150E+01,0.10535060E+01,-0.75291900E+00,-0.28752500E+00;
C,10.10,0.10000000E+01;
f,Hg,0.20585000E+01,0.88490000E+00,0.38040000E+00;
C,1.01,0.10000000E+01;
C,2.02,0.10000000E+01;
C,3.03,0.10000000E+01;
g,Hg,0.21063000E+01,0.78800000E+00;
C,1.01,0.10000000E+01;
C,2.02,0.10000000E+01;
h,Hg,0.13867000E+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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