FCI

[Peter Knowles]

At Mon, 31 Mar 2003 13:35:19 -0500, Apostolos Kalemos wrote:
> is there any way to get the natural orbitals out of a full ci calculation?

Yes, like this:

geometry={he}
rhf
ci;natorb
fci;dm,5000.2
matrop;load,den,den,5000.2;natorb,orbs,den

Apologies that the dm subcommand of fci is not yet documented.

Peter

--
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
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