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From: djh@xipe.osc.edu (David Heisterberg)
Newsgroups: comp.graphics.visualization
Subject: Re: Gaussian 88 electron density plots
Message-ID: <1491@sunc.osc.edu>
Date: 18 Mar 91 22:43:24 GMT
References: <5164@lure.latrobe.edu.au>
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In article <5164@lure.latrobe.edu.au> CHERGR@lure.latrobe.edu.au writes:
>I'm looking for a program to plot the electron density
>of a molecule from the output of the Gaussian 88 ab initio
>molecular orbital program. 

You might want to look at using the CubeDensity option in g88.  It will
generate a 3D grid of density (total or valence only), gradient, or
divergence.  Gaussian 90 has a few more options, such as spin density.

I've been doing some similar things with the output of DMol (Biosym's
local density functional code) using the apE system.  Eventually I'll
get around to supporting Gaussian and ACES.
--
David J. Heisterberg		djh@osc.edu		And you all know
The Ohio Supercomputer Center	djh@ohstpy.bitnet	security Is mortals'
Columbus, Ohio  43212		ohstpy::djh		chiefest enemy.