[molpro-user] Density fitting with ECP's

Gerald Knizia knizia at theochem.uni-stuttgart.de
Fri Jun 10 21:52:27 BST 2011

s snow6 wrote:
> I was wondering which density fitting basis sets I can use with ECP's 
> ? I am mainly interested in the Mg atom .  Thanks for the help.

QZVPP/JKFIT (that's Weigend's universal JKFIT set) should work fine for 
HF/DFT. This set is designed for all-electron calculations, but that 
only means that it contains something additional to what would strictly 
be required. For MP2FIT, I think there may be cc-pVnZ/MP2FIT sets as 
well, maybe even in the presence of the ECP. If not, TZVPP/MP2FIT or 
QZVPP/MP2FIT will probably do the trick.
Gerald Knizia

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