Subject: Evaluation of MO's from ab-initio calculations

From: "Cameron Banks" <[email-masked]>
Date: Sat, 04 May 2002 01:34:54 -0400

I'm looking for some code that I can use to compute orbital and density 
values on a grid from ab-initio (Gaussian/Gamess) calculations.  I'm aware 
of the MOLDEN code but this is not suitable for my purpose.  What I'm really 
after is a Gaussian CUBEGEN like program that I can use like a library.

Alternatively if someone can point me to some literature I can probably cook 
something up.

Thanks.

Cameron

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From: "Mark Thompson" <[email-masked]>
Date: Sat, 4 May 2002 17:41:47 -0700

Cameron,

If you subsequently want to view surfaces derived from the grids you
generate, you might try ArgusLab (www.arguslab.com)  It handles both
gaussian output files and cube files.

See http://www.arguslab.com/gallery.htm for some examples.

Cheers,
Mark

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Mark Thompson, Ph.D.
Planaria Software
Seattle, WA.
http://www.arguslab.com
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