[molpro-user] density fitting with ECP or DKH

Grant Hill jghill at wsu.edu
Tue May 3 09:12:28 BST 2011

This certainly works with ECPs (I've never tried density fit DKH). There are auxiliary basis sets matched to the cc-pVnZ-PP basis sets for the 4d elements and all of the group 11 and 12 elements. I would also think that there will be sets matched to the def2 style basis sets that employ ECPs.

If there are other elements you are interested in then please let me know (off list), I have some sets that have not yet been published.



On 3 May 2011, at 01:36, Zork Zou wrote:

> Dear all,
> Is it possible to perform DF-HF/DFT/MP2 calculations with ECP or all-electron DKH in Molpro 2010? If it is true, which density fitting basis functions can be used? Thanks!
> Wenli
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

More information about the Molpro-user mailing list