CCL:G: How to visualize molecular orbitals from Gaussian output file?
- From: Francisco Nuñez Zarur
<fnunez]^[klingon.uab.es>
- Subject: CCL:G: How to visualize molecular orbitals from Gaussian
output file?
- Date: Wed, 06 Jul 2011 18:09:42 +0200
Sent to CCL by: =?ISO-8859-1?Q?Francisco_Nu=F1ez_Za?=rur
[fnunez+/-klingon.uab.es]
Dear Gegham, if you are a Guassian user, you probably have the GaussView
utility software. This web:
http://gaussian.com/g_tech/gv5ref/results.htm#surface
provides a very easy
tutorial for your purposes. Another softwares you can use are Molden or
ChemCraft.
Good luck !!
Francisco Nuñez Zarur
Unidad de Química-Física
Edificio C, C7-149
Departamento de Química
Universidad Autónoma de Barcelona
Bellaterra 08193.
España
Tel: +34 93 581 2173
Fax: +34 93 581 2920
---------- Original Message -----------
> From: "Gegham Galstyan gegham/azedat.fu-berlin.de"
<owner-chemistry,,ccl.net>
To: "Nunez Zarur, Francisco " <fnunez,,klingon.uab.es>
Sent: Wed, 06 Jul 2011 15:48:36 +0200
Subject: CCL:G: How to visualize molecular orbitals from Gaussian output file?
> Sent to CCL by: Gegham Galstyan [gegham[]zedat.fu-berlin.de]
> Dear CCLers,
>
> do you know any good software for linux, mac or windows that can be used to
visualize occupied molecular orbitals from gaussian03 output? I just want to
quickly select the occupied pi-MOs among all MOs in a given molecule.
> Thanks a lot beforehand for any help/suggestion.
>
> With best wishes,
> Gegham
>
> ---
> Gegham Galstyan
> PhD student at AG Knapp
> Macromolecular Modeling Group
> Institute for Chemistry and Biochemistry
> Free University of Berlin
> Fabeckstr. 36a, 14195 Berlin, Germany
> Tel. +49 30 838 53612
> e-mail: gegham:+:chemie.fu-berlin.de------- End of Original Message -------