Re: population analysis with RASSCF

Posted by Per Åke Malmqvist on September 06, 2001 at 14:18:43:

In Reply to: population analysis with RASSCF posted by Martinez Jean-Raphael on September 03, 2001 at 15:10:29:

: Is it possible to have an analysis of the population
: of each occupied orbital...

No, not with the present code. Do we understand correctly, that you
want one Mulliken population analysis to be done for each of the
occupied MO's? It is fairly easy to get this, using natural orbital
CMO's.

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: : : Is it possible to have an analysis of the population : : of each occupied orbital... : No, not with the present code. Do we understand correctly, that you : want one Mulliken population analysis to be done for each of the : occupied MO's? It is fairly easy to get this, using natural orbital : CMO's.