Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Pseudopotential ECP60MDF for Bi

# COMMENT # Q=23., MEFIT, MCDHF+Breit+QED, Ref 29.
# COMMENT # Bi
283 <here, the number of valence-basis shells is needed>
INPUT
23. 0 2 4 4 2 2
13.043090 283.264227 0
8.221682 62.471959 0
10.467777 72.001499 0
9.118901 144.002277 0
6.754791 5.007945 0
6.252592 9.991550 0
8.081474 36.396259 0
7.890595 54.597664 0
4.955556 9.984294 0
4.704559 14.981485 0
4.214546 13.713383 0
4.133400 18.194308 0
6.205709 -10.247443 0
6.227782 -12.955710 0
<please add the valence-basis input, without blank line>
# COMMENT # References:
# COMMENT # [29] B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).


Available basis sets for Bi, ECP60MDF:

ECP60MDF_GUESS
ECP60MDF
ECP60MDF_VDZ (VDZ-PP cc-pVDZ-PP)
ECP60MDF_VTZ (VTZ-PP cc-pVTZ-PP)
ECP60MDF_VQZ (VQZ-PP cc-pVQZ-PP)
ECP60MDF_V5Z (V5Z-PP cc-pV5Z-PP)
ECP60MDF_AVDZ (AVDZ-PP aug-cc-pVDZ-PP)
ECP60MDF_AVTZ (AVTZ-PP aug-cc-pVTZ-PP)
ECP60MDF_AVQZ (AVQZ-PP aug-cc-pVQZ-PP)
ECP60MDF_AV5Z (AV5Z-PP aug-cc-pV5Z-PP)



 





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