MCSCF / selection of configurations
Dear CCLers,
I would like to do a state-averaged MCSCF calculation for the first few
electronic states of a relatively large system.
Are there references about the possible strategies one could use to
select the relevant configurations for my particular case ?
I will summarize to the list.
Thanx in advance,
Roberto
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Roberto Bianco / Department of Chemistry & Biochemistry
University of Colorado / Campus Box 215 / Boulder, CO 80309 / USA
bianco \\at// lord.colorado.edu / phone +(303) 492-3504 / fax +(303) 492-5894