From owner-chemistry@ccl.net Mon Oct  3 11:58:00 2005
From: "S.I.Gorelsky gorelsky(0)stanford.edu" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: W:Calculate electron populations of Pi systems
Message-Id: <-29476-051003115604-18434-pWuOQY6hNzcEJYDSBVGa7g]-[server.ccl.net>
X-Original-From: "S.I.Gorelsky" <gorelsky---stanford.edu>
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Date: Mon, 3 Oct 2005 08:55:57 -0700 (PDT)
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Sent to CCL by: "S.I.Gorelsky" [gorelsky[a]stanford.edu]

Hello,

you can do per-orbital Mulliken and Lowdin populations as well as
per-used-defined-fragment (groups of atoms and/or orbitals) using the
AOMix-L program. For more details, please check: www.sg-chem.net

Best regards,

S. Gorelsky


On Mon, 3 Oct 2005, Adrian Stevens astevens-#-biofocus.com wrote:

>
> Sent to CCL by: "Adrian  Stevens" [astevens(_)biofocus.com]
> Hi,
>
> I'm interested in looking at the changes in electron populations of a variety of aromatic ring systems.  Although it's possible to obtain either the Mulliken or Lowdin values per atom, and thus get an estimate of the 'total ring population', I'm specifically interested in the changes in the P-orbital Pi electron populations.  Is it possible to split out the populations per orbital type, so that they can be summed per atom?  I'm using the PC GAMESS version of the GAMESS package and must profess to not being an expert user in QM packages, so apologies if this is an obvious question.
>
> Many thanks in advance,
>
> Adrian.>
>
>

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 Dr S.I. Gorelsky, Department of Chemistry, Stanford University
 Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA
 Phone: (650) 723-0041. Fax: (650) 723-0852.
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