On Tue, Feb 16, 2010 at 12:48
AM, Anthony F kwyjib09*
gmail.com <owner-chemistry+*+ccl.net> wrote:
Sent to CCL by: "Anthony F" [kwyjib09++gmail.com]
Hi,
I am trying to visualize natural bond orbitals from a Gaussian 03
calculation.
Here is a sample input file:
=====================
Chk = JOB
#p HF/LANL2DZ NOSYMM POP=(FULL,NBOREAD,SAVENBO) GFOLDPRINT
ATOM COORDINATES HERE
$nbo plot $end
=======================
The .log file has NBO analysis (I believe my inputs to "POP" are
correct). Also, I obtained an .37 file.
I've been reading past messages, and I've followed the direction for
Molekel 4.3 (the only thing different is that I included the savenbo option and
full). LINK : http://www.ccl.net/chemistry/resources/messages/2007/04/05.011-dir/index.html
However, I have Molekel 5.4, and I don't see an option to load the .37 file.
When I choose "surfaces" -> "electron density," I obtain
what appear to be molecular orbitals.
Can anyone tell me where I can obtain molekel 4.3 or another viable molecular
visualizer? Please correct me if I am doing something wrong.
Thanks.
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