[molpro-user] Fwd: How to get transformed two electron integrals printed
KnowlesPJ at Cardiff.ac.uk
Tue May 21 15:12:50 BST 2013
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.
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:
>> 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
More information about the Molpro-user