Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Pseudopotential ECP28MDF for Sr

# COMMENT # Q=10., MEFIT, MCDHF+Breit, Ref 41.
# COMMENT # Sr
238 <here, the number of valence-basis shells is needed>
INPUT
10. 0 2 4 4 2 0
6.933460990 135.271042909 0
4.114003832 17.944071402 0
7.216816623 29.438081345 0
7.173696172 58.880674863 0
3.022798817 4.936282692 0
2.865699030 9.723352071 0
6.321514600 11.907239187 0
6.391499495 17.859551440 0
1.769726597 2.199180226 0
1.636771665 2.893570866 0
4.244198396 -5.509333254 0
4.229164471 -7.304641693 0
<please add the valence-basis input, without blank line>
# COMMENT # References:
# COMMENT # [41] I.S. Lim, H. Stoll, P. Schwerdtfeger, J. Chem. Phys. 124, 034107 (2006).


Available basis sets for Sr, ECP28MDF:

ECP28MDF_GUESS (ECP28MHF_GUESS ECP28MWB_GUESS)
ECP28MDF



 





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