[molpro-user] DFT-SAPT using pseudo-potential
grant.hill at sheffield.ac.uk
Sun Dec 21 19:30:45 GMT 2014
Yes, you can, but it is very important to include the delta HF term. See the manual for more details.
> On 21 Dec 2014, at 12:09, bhaskar sharma <bhaskars1984 at gmail.com> wrote:
> Dear Molpro Users and Developers
> I am trying to do DFT-SAPT on Ba2+-benzene complex. I have a novice query can we perform DFT-SAPT with a pseudo potential. Any suggestion or help will be appreciated.
> Thanks in advance
> Bhaskar Sharma
> C/o Dr. G. Narahari Sastry
> Molecular Modeling Group, Org-I
> Indian Institute of Chemical Technology
> Tarnaka, Hyderabad (AP)-500007
> Lab: http://188.8.131.52/gnsmmg
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