From jsl@virgil.ruc.dk Thu Sep 19 10:28:03 1996 Received: from emma.ruc.dk for jsl@virgil.ruc.dk by www.ccl.net (8.7.5/950822.1) id JAA01375; Thu, 19 Sep 1996 09:57:14 -0400 (EDT) Received: from virgil.ruc.dk by emma.ruc.dk (4.1/JBA-1.18) id AA08237; Thu, 19 Sep 96 16:01:19 +0200 Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 19 Sep 96 15:54:51 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 19 Sep 96 15:54:47 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@www.ccl.net Date: Thu, 19 Sep 1996 15:54:44 +0100 Subject: CCL: Molecular Plots Priority: normal X-Mailer: Pegasus Mail for Windows (v2.23) Message-Id: <15167011B61@virgil.ruc.dk> 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 >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757711 Roskilde University (RUC) Fax: +45 46757721 POB 260, DK-4000 Roskilde, Denmark E-Mail: JSL@virgil.ruc.dk =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-