From chemistry-request@www.ccl.net Tue Feb 2 04:40:35 1999 Received: from relay.urz.uni-heidelberg.de (relay.urz.uni-heidelberg.de [129.206.119.201]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA07066 Tue, 2 Feb 1999 04:40:34 -0500 (EST) Received: from mondo.aci.uni-heidelberg.de (mondo.aci.uni-heidelberg.de [129.206.56.141]) by relay.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id KAA10429; Tue, 2 Feb 1999 10:40:31 +0100 (MET) Received: from mondo (mondo.aci.uni-heidelberg.de [129.206.56.141]) by mondo.aci.uni-heidelberg.de (980427.SGI.8.8.8/970903.SGI.AUTOCF) via SMTP id KAA11511; Tue, 2 Feb 1999 10:40:06 +0100 (MET) Sender: steve@indi.aci.uni-heidelberg.de Message-ID: <36B6C7F6.41C6@indi.aci.uni-heidelberg.de> Date: Tue, 02 Feb 1999 10:40:06 +0100 From: Stefan Reichling Organization: University of Heidelberg X-Mailer: Mozilla 3.02 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Elmar Gerwalin CC: chemistry@www.ccl.net Subject: Re: CCL:Gavezotti-Programm ? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The program is called PROMET and could be requested from Dr. Gavezzotti under the given e-mail: gave@csmtbo.mi.cnr.it steve -- +---------------------------------------------------------------------+ | Stefan Reichling | | Anorganisch-Chemisches Instiut | | Tel +49-6221-548649 Universitaet Heidelberg | | Fax +49-6221-545707 INF 270 | | e-mail: steve@indi.aci.uni-heidelberg.de 69126 Heidelberg | | www: http://www.rzuser.uni-heidelberg.de/~il1 Germany | +---------------------------------------------------------------------+ From chemistry-request@www.ccl.net Tue Feb 2 10:29:18 1999 Received: from ChE.UDel.Edu (che.udel.edu [128.175.117.64]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA10531 Tue, 2 Feb 1999 10:29:17 -0500 (EST) Received: from che.udel.edu (cognac.che.udel.edu [128.175.117.54]) by ChE.UDel.Edu (8.8.8/8.8.8) with ESMTP id KAA14492 for ; Tue, 2 Feb 1999 10:29:19 -0500 (EST) Message-ID: <36B71A4D.5F156A29@che.udel.edu> Date: Tue, 02 Feb 1999 10:31:29 -0500 From: Jeffery Klauda Organization: Univ. of Del. - Dept. of Chemical Eng. X-Mailer: Mozilla 4.04 (Macintosh; I; PPC) MIME-Version: 1.0 To: "chemistry@www.ccl.net" Subject: Potential Energy Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, I am trying to model clathrates hydrates using quantum mechanics. Currently I am optimizing cluster structures using Gaussian 94 & 98 and hybrid DFT (B3LYP). My problem lies in decomposing the energy into potential energy. I would like to fully decompose the potential (interaction) energy into various components (electrostatic, Van der Walls, repulsive, etc.). But at the bare minimum I need to find the total interaction potential (not including kinetic effects) of my crystal structures. As far as I can tell g98 and g98 cannot decompose the energy. Is there any program or method that can easily decompose the energy. Thanks, Jeffery Klauda klauda@che.udel.edu From chemistry-request@www.ccl.net Mon Feb 1 12:43:56 1999 Received: from ms10.hinet.net (root@ms10.hinet.net [168.95.4.100]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA20987 Mon, 1 Feb 1999 12:43:48 -0500 (EST) From: a6173@ms10.hinet.net Received: from hinet (h22.s13.ts31.hinet.net [163.31.13.22]) by ms10.hinet.net (8.8.8/8.8.8) with SMTP id BAA10310 for ; Tue, 2 Feb 1999 01:43:18 +0800 (CST) Message-ID: <34D4B46A.792F@ms10.hinet.net> Date: Mon, 02 Feb 1998 01:44:10 +0800 X-Mailer: Mozilla 3.03 (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: initial guess method Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit dear netters: does any one know any references about applying initial guess method on calculations of electronic excited states? any suggestions will be appreciated and i will summarize it. e-mail: a6173@ms10.hinet.net shin 1999/2/2 From chemistry-request@www.ccl.net Tue Feb 2 13:02:11 1999 Received: from jazz.ucc.uno.edu (jazz.ucc.uno.edu [137.30.1.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA14137 Tue, 2 Feb 1999 13:02:09 -0500 (EST) Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF V5.1-12 #D3119) id <01J79MXU8R74974IZJ@jazz.ucc.uno.edu> for CHEMISTRY@www.ccl.net; Tue, 2 Feb 1999 11:58:30 CST Date: Tue, 02 Feb 1999 11:58:29 -0600 (CST) From: "MONICA C. CONCHA" Subject: generalized valence bond methods on gaussian 94 Sender: MCCCM@uno.edu X-Sender: mcccm@jazz.ucc.uno.edu To: CHEMISTRY@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII we are trying to do calculations on cr-cr for the case where the five 3d orbital are unpaired and localized and the bond lengths are about 2.8-3.0 angstroms. Firstly, how many orbitals should we use to desribe each pair and how should we define these orbitals. thanks to any helpful advice, Monica C. Concha Research Associate Dept. of Chemistry University of New Orleans in%"mcccm@jazz.ucc.uno.edu" From chemistry-request@www.ccl.net Tue Feb 2 18:55:52 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA16812 Tue, 2 Feb 1999 18:55:52 -0500 (EST) Received: from heron.met.nps.navy.mil (hzuo@heron.met.nps.navy.mil [131.120.177.8]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id SAA12854 for ; Tue, 2 Feb 1999 18:55:51 -0500 (EST) Received: by heron.met.nps.navy.mil (951211.SGI.8.6.12.PATCH1502/940406.SGI) for chemistry@ccl.net id PAA04719; Tue, 2 Feb 1999 15:55:32 -0800 Date: Tue, 2 Feb 1999 15:55:32 -0800 From: hzuo@heron.met.nps.navy.mil (Hongchao Zuo) Message-Id: <199902022355.PAA04719@heron.met.nps.navy.mil> To: chemistry@ccl.net Subject: Gear Method Hi Sir: I am Hongchao Zuo, work in NPS. I am interesting in Gear Method. Can you tell me a book or some papers about Gear Method. Good luck Jan. 2, 1999 _____________________________________________________________ | Hongchao Zuo | | | Meteorology Department, code MR/Zh | (..) | | Naval Postgraduate School | (....) | | 589 Dyer Road, Room 253 | ( ) | | Monterey, CA 93943-5114 | ------ | | email:hzuo@nps.navy.mil | /////// | |_________________________________________|___________________|