post CI spin density
P.J.Knowles at bham.ac.uk
Sat Apr 13 07:40:48 BST 2002
The spin density is computed and saved automatically by the RHF, UHF
and MCSCF modules:
It is also computed as part of the Breit-Pauli operator in spin-orbit
transition densities, but there is no code at the moment to save this
density separately to do something else with it.
At Fri, 12 Apr 2002 18:45:52 +0200,
Francois Colonna wrote:
> can Molpro give the spin density after a CI calculation?
> F. Colonna
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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