[molpro-user] Density fitting with ECP's
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.
More information about the Molpro-user