[molpro-user] Fwd: How to get transformed two electron integrals printed
swalch at stanford.edu
Tue May 21 13:42:18 BST 2013
----- Forwarded Message -----
From: "Peter Knowles" <KnowlesPJ at Cardiff.ac.uk>
To: "Stephen Walch" <swalch at stanford.edu>
Sent: Monday, May 20, 2013 10:48:02 PM
Subject: Re: How to get transformed two electron integrals printed
Please post this question to the molpro-user mailing list, and then I will answer it. That way, others get to see the answer.
On 17 May 2013, at 22:07, Stephen Walch <swalch at stanford.edu> wrote:
> We want to print out some coulomb and exchange integrals.
> There is a parameter in multi that allows printing out J and K operators, but these appear
> to be transformed over only two indices.
> There are also parameters in the ci to print transformed two electron integrals but I couldn't
> get this to work.
> Is there some parameter that will give J and K integrals fully transformed to MO basis?
> Steve Walch
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk
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