From chemistry-request*- at -*server.ccl.net  Sun Aug 15 11:56:45 1999
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From: "Slawomir Z. Janicki" <slawek ^%at%^ alchmist.scs.uiuc.edu>
To: "GAMESS Users" <gamess-users-: at :-Glue.umd.edu>,
        "CCL" <CHEMISTRY %-% at %-% server.ccl.net>
Subject: Summary: Spin density from a GUGA calculation?
Date: Sun, 15 Aug 1999 10:52:39 -0500
Message-ID: <000001bee736$339f22f0$e4455aa6 $#at#$ paulie>
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A while ago I asked the following question:

>Is there a way to calculate spin density from a GUGA-based CASSCF
wavefunction (GAMESS
>package)? I would like to calculate the spin density for triplets and open
shell
>singlets.

I have received only one answer:


>From: noj malcolm [mailto:noj_malcolm&$at$&hotmail.com]
>Sent: Monday, August 09, 1999 4:27 PM
>To: janicki1 {*at*} earthlink.net
>Subject: guga spin density

>Slawomir,
>   I don't know about this in Gamess , but in general this is a non-trivial
>thing to do, I know that it is possible in MOLCAS3 and above, and it is
>achieved by transforming to a determinant basis.

>If you get any positive response, or good references for this I would be
>interested to get a summary.

>noj


Slawomir Janicki
janicki1 _-at-_)earthlink.net