Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Pseudopotential ECP10MDF for Fe

# COMMENT # Q=16., MEFIT, DF, Ref 7.
# COMMENT # Fe
226 <here, the number of valence-basis shells is needed>
INPUT
16. 0 2 2 2 0 0
20.930000 253.749588 0
9.445000 37.922845 0
21.760000 161.036812 0
9.178000 27.651298 0
25.900000 -24.431276 0
8.835000 -1.434251 0
<please add the valence-basis input, without blank line>
# COMMENT # References:
# COMMENT # [7] M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987).


Available basis sets for Fe, ECP10MDF:

ECP10MDF_GUESS (ECP10MHF_GUESS)
ECP10MDF



 





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