From chemistry-request- at -server.ccl.net Mon Dec 18 09:58:52 2000 Received: from mail2.organik.uni-erlangen.de (lesath.chemie.uni-erlangen.de [131.188.127.212]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA19340 for ; Mon, 18 Dec 2000 09:58:51 -0500 Received: from chemie.uni-erlangen.de (xugu [131.188.127.224]) by mail2.organik.uni-erlangen.de (8.8.8/8.1.4-FAU) with ESMTP id PAA14609 for ; Mon, 18 Dec 2000 15:58:37 +0100 (MET) Sender: Frank.Oellien- at -CCC.Chemie.Uni-Erlangen.DE Message-ID: <3A3E261B.89D02449[ AT ]chemie.uni-erlangen.de> Date: Mon, 18 Dec 2000 15:58:36 +0100 From: Frank Oellien Organization: Computer-Chemie-Centrum - http://www2.ccc.uni-erlangen.de/ChemVis/ X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry%!at!%ccl.net Subject: Electrostatic Potential with Gaussian Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, how can I obtain a CUBE file with electrostatic potential information? I have already received a CUBE file with density information with the following input: $rungaus #N STO-3G OPT FormCheck=ALL CUBE=Density Prop=Grid ethan 0 1 C 0.765 0.0 0.0 C -0.765 0.0 0.0 H 1.1283 -0.0097 1.0276 H 1.1283 -0.8851 -0.5222 H 1.1283 0.8948 -0.5054 H -1.1283 -0.8948 0.5054 H -1.1283 0.8851 0.5222 H -1.1283 0.0097 -1.0276 c2h6_dens.cube However, the CUBE file generation for EPOT will not work with this input: $rungaus #N STO-3G OPT CUBE=Potential Prop=Potential ethan 0 1 C 0.765 0.0 0.0 C -0.765 0.0 0.0 H 1.1283 -0.0097 1.0276 H 1.1283 -0.8851 -0.5222 H 1.1283 0.8948 -0.5054 H -1.1283 -0.8948 0.5054 H -1.1283 0.8851 0.5222 H -1.1283 0.0097 -1.0276 c2h6_epot.cube I use Gaussian 94. The log files show that Gaussian terminates normal. With regards Frank Oellien -- Computer-Chemistry-Center and Institute of Organic Chemistry University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-26579 Fax (+49)-(0)9131-85-26566 email: Frank.Oellien "-at-" chemie.uni-erlangen.de WWW : http://www2.ccc.uni-erlangen.de/oellien/ http://www2.ccc.uni-erlangen.de/ChemVis/