From owner-chemistry@ccl.net Wed Jul 6 14:27:00 2011 From: "Benjamin Stein benjamin.w.stein[a]gmail.com" To: CCL Subject: CCL:G: How to visualize molecular orbitals from Gaussian output file? Message-Id: <-45038-110706122553-22375-3Bjxq7+2oPwdyOjhL1hcBA-$-server.ccl.net> X-Original-From: Benjamin Stein Content-Type: multipart/alternative; boundary=Apple-Mail-7-949837321 Date: Wed, 6 Jul 2011 10:25:18 -0600 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Benjamin Stein [benjamin.w.stein[A]gmail.com] --Apple-Mail-7-949837321 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Avogadro (http://avogadro.openmolecules.net/) works well, and is free. = Simply open a formatted checkpoint file and you're ready to go. It also = works on all three platforms. On Jul 6, 2011, at 7:48 AM, Gegham Galstyan gegham/azedat.fu-berlin.de = wrote: >=20 > Sent to CCL by: Gegham Galstyan [gegham[]zedat.fu-berlin.de] > Dear CCLers, >=20 > 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. >=20 > With best wishes, > Gegham >=20 > --- > 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 >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20=>=20>=20Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail-7-949837321 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii http://avogadro.openmolecules.= net/) works well, and is free. Simply open a formatted checkpoint = file and you're ready to go. It also works on all three = platforms.

On Jul 6, 2011, at 7:48 AM, Gegham Galstyan = gegham/azedat.fu-berlin.de wrote:


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


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