output of two-particle (coulomb) -integrals
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,
At Tue, 9 Dec 2003 14:02:59 +0100, Vogel wrote:
> Does anybody know how to calculate and print some of the general
> < 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
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