From chemistry-request@server.ccl.net Sat Dec 28 10:02:10 2002 Received: from mx3.ust.hk ([143.89.13.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBSF28e24314 for ; Sat, 28 Dec 2002 10:02:09 -0500 Received: from ust.hk (sqmail3.ust.hk [143.89.15.19]) by mx3.ust.hk (8.12.5/8.12.5) with SMTP id gBSF25OD015139 for ; Sat, 28 Dec 2002 23:02:06 +0800 (HKT) X-Authentication-Warning: mx3.ust.hk: Host sqmail3.ust.hk [143.89.15.19] claimed to be ust.hk Received: from 143.89.53.94 (SquirrelMail authenticated user chgy) by sqmail.ust.hk with HTTP; Sat, 28 Dec 2002 23:02:06 +0800 (HKT) Message-ID: <1958.143.89.53.94.1041087726.squirrel@sqmail.ust.hk> Date: Sat, 28 Dec 2002 23:02:06 +0800 (HKT) Subject: About Dalton From: "GAO Yi" To: X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.8) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Cclers, I'm a rookie for the Dalton program. When I trys an example, the dalton doesn't read the input file. Would you kindly tell me why? Thanks. Gao Yi There are four files: energy_nosymm.check energy_nosymm.info energy_nosymm.dal energy_nosymm.mol The input: > dalton.x energy_nosymm energy_nosymm The output: *** ERROR (GPOPEN) TRYING TO OPEN A NON-EXISTING OLD FILE *** A FILE HAS BEEN SPECIFIED TO BE OLD, BUT THE FILE *** DOES NOT EXIST ### Please report the problem to dalton-admin@kjemi.uio.no Offending UNIT number: 4 Name of offending file (if any): DALTON.INP QTRACE dump of internal trace stack ==================== level module ==================== 1 GNRLIN ==================== --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- *** ERROR (GPOPEN) TRYING TO OPEN A NON_EXISTING FILE AS OLD STOP 100 statement executed From chemistry-request@server.ccl.net Sun Dec 29 16:08:30 2002 Received: from mel-rto3.wanadoo.fr ([193.252.19.233]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBTL8Te22928 for ; Sun, 29 Dec 2002 16:08:29 -0500 Received: from mel-rta9.wanadoo.fr (193.252.19.69) by mel-rto3.wanadoo.fr (6.7.015) id 3E0C33B5000DEBE3 for chemistry@ccl.net; Sun, 29 Dec 2002 22:08:25 +0100 Received: from maem.uhp-nancy.fr (217.128.39.240) by mel-rta9.wanadoo.fr (6.7.015) id 3E075B46001F4589 for chemistry@ccl.net; Sun, 29 Dec 2002 22:08:25 +0100 Date: Sun, 29 Dec 2002 22:09:28 +0100 Mime-Version: 1.0 (Apple Message framework v551) Content-Type: text/plain; charset=US-ASCII; format=flowed Subject: KM decomposition From: Fabrice Leclerc To: chemistry@ccl.net Content-Transfer-Encoding: 7bit Message-Id: X-Mailer: Apple Mail (2.551) Hi, I'm working on a supermolecule containing 11 non-covalently bonded monomers on which I have performed some energy decomposition analyses with the GAMESS package. I'd like to know if any of you could share his experience for such analyses with systems involving many-body interactions (more than 2 or 3 monomers). The current implementation of the Kitaura-Morokuma decomposition analysis (GAMESS, august 2002) is from W. Chen & M.S. Gordon (J. Phys. Chem., 100, 1996, 14316-14328, "Energy decomposition analysis for many-body interactions and applications to water complexes"). A standard KM decomposition calculation (RUNTYP=MOROKUMA) gives the usual energy components: ES (electrostatic), EX (exchange-repulsion), PL (polarization), CT (charge transfer), and MIX (coupling energy). In the particular case where there are only 2 monomers, the energy components are physically meaningful. In the cases where there are 3 monomers or more, the energy components correspond to the contribution from each monomer to the ES, EX, PL, CT and MIX terms. In the work by Chen & Gordon, they developed a method for many-fragment KM analysis where the energy terms for such n-body systems are further partitioned into pairwise two-body terms. However, a standard KM decomposition calculation does not provide automatically the pairwise two-body terms. Does anybody know how to get the pairwise two-body terms ?