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 [EMAIL PROTECTED] Phone +44-121-414-7472 Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/
