From comartin: at :wicc.weizmann.ac.il Sun Nov 17 06:38:16 1996 Received: from theochem.weizmann.ac.il for comartin -8 at 8- wicc.weizmann.ac.il by www.ccl.net (8.8.2/950822.1) id GAA26908; Sun, 17 Nov 1996 06:03:48 -0500 (EST) Received: from [132.76.63.113] (132.76.57.106) by theochem.weizmann.ac.il with ESMTP (Apple Internet Mail Server 1.1.1); Sun, 17 Nov 1996 13:01:49 +0200 X-Sender: comartin: at :theochem.weizmann.ac.il Message-Id: In-Reply-To: <01IBVH6286WI0049JN- at -aardvark.ucs.ou.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Wisdom: Language Can Kill Date: Sun, 17 Nov 1996 13:05:01 +0200 To: , CHEMISTRY;at;www.ccl.net From: "Jan M.L. Martin" Subject: Re: CCL:G:Programs for Total Energy Distribution At 11:58 AM -0600 on 11/15/96, wrote: > Hello... > > I'm looking for a program to do energy decompositions on normal > vibrational modes using a Hessian matrix from a Gaussian94 frequency > calculation. We typically use GAMESS for this purpose but due to the size > of the Hessian in this case, GAMESS won't work. I realize that I could > change the formatting of the read statement in the Hess.src subroutine and > recompile, but I'm trying to avoid this process and at the same time > hope to find a more efficient way of doing this type of analysis. Any > suggestions will be appreciated and if you will respond directly to me, I > will summarize for the list. Hi, we wrote a program for this a while ago that for some reason never made it to the list. I have just posted it under the name GAR2PED. This should do what you want --- and more. Good luck, Jan Martin ---------------------------------------------------------------------------- dr. Jan M.L. Martin Senior Lecturer, Computational Chemistry Department of Organic Chemistry/Kimmelman Building, Room 262 Weizmann Institute of Science/Rechovot 76100/ISRAEL FAX +972(8)9344142 Phone +972(8)9342533 E-mail comartin-!at!-wicc.weizmann.ac.il *** temporary WWW home page http://theochem.weizmann.ac.il/ *** ------ kol ha-olam kulo gesher tzar me'od, v'ha-ikar lo lefached k'lal -----