[molpro-user] Fwd: How to get transformed two electron integrals printed

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Tue May 21 15:12:50 BST 2013

Dear Steve,

If you want all the two-electron MO integrals, the following should suffice.


You will then find a file FCIDUMP in the scratch directory, and it contains all of the integrals marked up with orbital labels.

Best regards,

On 21 May 2013, at 13:42, Stephen Walch <swalch at stanford.edu> wrote:

> On 17 May 2013, at 22:07, Stephen Walch <swalch at stanford.edu> wrote:
>> Hello,
>> 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?
>> Thanks,
>> 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 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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