Institute for Theoretical Chemistry, University of Cologne |
Pseudopotentials, ECPs |
Pseudopotential ECP60MDF for Hg
! Q=20., MEFIT, MCDHF+Breit, Ref 37.
ECP,Hg,60,5,4;
1; 2,1.000000,0.000000;
2; 2,12.413071,275.774797; 2,6.897913,49.267898;
4; 2,11.310320,80.506984; 2,10.210773,161.034824; 2,5.939804,9.083416; 2,5.019755,18.367773;
4; 2,8.407895,51.137256; 2,8.214086,76.707459; 2,4.012612,6.561821; 2,3.795398,9.818070;
2; 2,3.273106,9.429001; 2,3.208321,12.494856;
2; 2,4.485296,-6.338414; 2,4.513200,-8.099863;
4; 2,11.310320,-161.013967; 2,10.210773,161.034824; 2,5.939804,-18.166832; 2,5.019755,18.367773;
4; 2,8.407895,-51.137256; 2,8.214086,51.138306; 2,4.012612,-6.561821; 2,3.795398,6.545380;
2; 2,3.273106,-6.286001; 2,3.208321,6.247428;
2; 2,4.485296,3.169207; 2,4.513200,-3.239945;
! References:
! [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005).
Available basis sets for Hg, ECP60MDF:
ECP60MDF_GUESS (ECP60MWB_GUESS ECP60oldMDF_GUESS) ECP60MDF ECP60MDF_VDZ (cc-pVDZ-PP VDZ-PP) ECP60MDF_VTZ (cc-pVTZ-PP VTZ-PP) ECP60MDF_VQZ (cc-pVQZ-PP VQZ-PP) ECP60MDF_V5Z (cc-pV5Z-PP V5Z-PP) ECP60MDF_AVDZ (aug-cc-pVDZ-PP AVDZ-PP) ECP60MDF_AVTZ (aug-cc-pVTZ-PP AVTZ-PP) ECP60MDF_AVQZ (aug-cc-pVQZ-PP AVQZ-PP) ECP60MDF_AV5Z (aug-cc-pV5Z-PP AV5Z-PP) ECP60MDF_WCVDZ (cc-pwCVDZ-PP WCVDZ-PP) ECP60MDF_WCVTZ (cc-pwCVTZ-PP WCVTZ-PP) ECP60MDF_WCVQZ (cc-pwCVQZ-PP WCVQZ-PP) ECP60MDF_WCV5Z (cc-pwCV5Z-PP WCV5Z-PP)
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