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

[Peter Knowles]

Dear Steve,

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

geometry={f;h,f,1.7};rhf;{fci;dump}

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,
Peter 

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