CCL: Molecular Plots

From: "Jens Spanget-Larsen" <jsl -8 at 8- virgil.ruc.dk>
Organization: Roskilde Universitetscenter
Subject: CCL: Molecular Plots
Date: Thu, 19 Sep 1996 15:54:44 +0100

 CCL:
 In connection with some work in the field of semiempirical
 all-valence-electrons LCAO theory I wish to plot a 3-dimensional
 function corresponding to a weigthed sum of the AO densities:
                ---
                \         2
   F(x,y,z) =    >  W  Phi (x,y,z)
                /    i    i
                ---
                 i
 The sum is over AOs i in the basis set, W are the weight factors,
 and Phi the AO wavefunctions (e.g., STOs).  Is there any software
 available for conveniently producing contour maps etc. of a function
 of this type?
 Thanks for any hints.
 Jens >--<
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 JENS SPANGET-LARSEN
 Department of Chemistry              Phone:  +45 46757711
 Roskilde University (RUC)            Fax:    +45 46757721
 POB 260, DK-4000 Roskilde, Denmark   E-Mail: JSL -8 at 8- virgil.ruc.dk
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