From owner-chemistry#* at *#ccl.net Wed Nov  5 22:08:00 2008
From: "Jeff Woodford jwoodfor[*]eou.edu" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL:G: G03: selecting particular CASSCF configurations
Message-Id: <-38041-081105220719-3793-wsnrIz4h9JBtcKiA0WIDVg*o*server.ccl.net>
X-Original-From: "Jeff Woodford" <jwoodfor!^!eou.edu>
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Date: Wed, 5 Nov 2008 21:07:37 -0600
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Sent to CCL by: "Jeff Woodford" [jwoodfor*o*eou.edu]
All:
I am attempting to perform an (8,8) CASSCF calculation on pentalene =
using
the pi system as the active space. =A0Essentially I'm trying to =
duplicate the
results of Robb et al. in Mol. Phys. 100, 1735 (2002).=A0 What I'd like =
to do
is to select only certain configurations by spatial symmetry type =
according
to its irreducible representation, and I'm having a difficult time with =
it.
The G03 documentation isn't clear at all how this may be performed.=A0 =
I'm
able to calculate the correct CASSCF energy using the entire =
configuration
list so I know I've selected the correct active space. =A0Could anyone =
provide
some insight as to how this may be accomplished? =A0Thanks in advance!

-Jeff

Jeffrey N. Woodford
Associate Professor of Chemistry
Eastern Oregon University
Tel: 541-962-3321
Fax: 541-962-3873