From owner-chemistry@ccl.net Fri Jun 16 11:19:00 2006
From: "sabri alkis alkis|a|ufl.edu" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL:G: Question
Message-Id: <-31947-060615160247-13988-0ty7gEKGZISni6/EAg+nZw]~[server.ccl.net>
X-Original-From: "sabri  alkis" <alkis(-)ufl.edu>
Date: Thu, 15 Jun 2006 16:02:43 -0400


Sent to CCL by: "sabri  alkis" [alkis+*+ufl.edu]

Hi,

I wanna calculate the overlaps of orbitals which belong to different molecules.. I wanna make sure that I picked up the most similar orbitals. Is there like a program to handle that? I have gaussian 03 outputs which show the orbital coefficients.


Best wishes,

Sabri...


From owner-chemistry@ccl.net Fri Jun 16 12:56:00 2006
From: "S.I.Gorelsky gorelsky*stanford.edu" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: Question
Message-Id: <-31948-060616123121-9725-OxsH9j4H2lwWjHfGhppXfA .. server.ccl.net>
X-Original-From: "S.I.Gorelsky" <gorelsky a stanford.edu>
Content-Type: TEXT/PLAIN; charset=US-ASCII
Date: Fri, 16 Jun 2006 08:38:05 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: "S.I.Gorelsky" [gorelsky],[stanford.edu]

You can obtain the overlap integrals between different molecules from your
Gaussiaun 03 output files using the AOMix-CDA program. Check
http://www.sg-chem.net/aomix-s/

Regards,

S.G.



On Fri, 16 Jun 2006, sabri alkis alkis|a|ufl.edu wrote:

> Sent to CCL by: "sabri  alkis" [alkis+*+ufl.edu]
>
> Hi,
>
> I wanna calculate the overlaps of orbitals which belong to different molecules.. I wanna make sure that I picked up the most similar orbitals. Is there like a program to handle that? I have gaussian 03 outputs which show the orbital coefficients.
>
>
> Best wishes,
>
> Sabri...>
>
>

-----------------------------------------------------------------
 Dr. S.I. Gorelsky, Department of Chemistry, Stanford University
 Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA
 Fax: (650) 960-3912
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