Subject: Re: CCL:CASSCF KEYWORD

From: Kadir Diri <kadir*at*visual1.chem.pitt.edu>
Date: Wed, 18 Aug 2004 10:24:58 -0400

Hi! No, it is not being done arbitrarily, and actually deciding about
the active space is sometimes the most difficult part in a casscf
calculation. If you have the Gaussian tutorial "Exploring Chemistry with
Electronic Structure Methods", you can go over the casscf examples
there. A more detailed discussion of the method with lots of examples is
also on the Molcas web site.
kadir

Paul Momoh wrote:

>Hi,
>Is the number of electrons and orbitals in a CASSCF job used
>arbitrarily or is there some kind of governing rule? Also, are there
>any special considerations for application to molecular clusters (ie.
>C2H2 clusters)?
>
>
>Paul Momoh.
>Virginia Commonwealth University
>P.O. BOX 842006
>804 827 1222
>
>
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