output of two-particle (coulomb) -integrals

Peter Knowles P.J.Knowles at bham.ac.uk
Tue Dec 9 13:31:38 GMT 2003

Provided the basis set is not too large, you can use the dump facility
of the full CI program,
for example



At Tue, 9 Dec 2003 14:02:59 +0100, Vogel  wrote:
> Hello!
> Does anybody know how to calculate and print some of the general 
> two-particle-integrals:
>                              < a b | c d >
> consisting of four orbitals (e.g. natural orbitals) in Molpro?
> The documentation does not yield information about this or I did
> not find the answer. The Matrop- and Properties-packets seem not to contain
> this feature.
> If anybody knows this, please help!
> Many thanks,
> M. Vogel

Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemistry, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/

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