post CI spin density

[Peter Knowles]

The spin density is computed and saved automatically by the RHF, UHF
and MCSCF modules:

geometry={nosym;li}
rhf
prop;density,type=spin;delta;
mcscf;core
prop;density,type=spin;delta;
uhf
prop;density,type=spin;delta;

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:
> 
> Hello,
> 
> can Molpro give the spin density after a CI calculation?
> thanks,
> 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
WWW http://www.tc.bham.ac.uk/~peterk/