From chemistry-request %-% at %-% ccl.net Thu Jan 15 22:42:41 2004 Received: from gip2.u-picardie.fr (gip2.u-picardie.fr [193.49.184.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0G3gec1019674 for ; Thu, 15 Jan 2004 22:42:41 -0500 Received: by gip2.u-picardie.fr (Postfix, from userid 33) id E263D9D79; Fri, 16 Jan 2004 04:43:26 +0100 (CET) To: chemistry|at|ccl.net Subject: CHELPG in GAMESS Message-ID: <1074224606.40075dded24e9|at|webmail.u-picardie.fr> Date: Fri, 16 Jan 2004 04:43:26 +0100 (CET) From: FyD MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.6 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, I am trying to use CHELPG in GAMESS to get electrostatic potential. In the GAMESS doc., it is written: "CHELPG: to use a modified version of the CHELPG algorithm, which produces a symmetric grid of points for a symmetric molecule" - Does it mean that the CHELPG algorithm in GAMESS is different from the published one in Breneman & Wiberg, J Comput Chem 1990, 11, 361-373 ? - If yes, why this algo. has been modified in GAMESS and/or is there a way to use the original one in GAMESS ? Thanks, regards, Francois