From ooms@couperin.scf.fundp.ac.be Tue Apr 23 03:48:25 1996 Received: from hermes.fundp.ac.be for ooms@couperin.scf.fundp.ac.be by www.ccl.net (8.7.1/950822.1) id DAA26322; Tue, 23 Apr 1996 03:44:49 -0400 (EDT) Received: from couperin.scf.fundp.ac.be by hermes.fundp.ac.be; (5.65v3.2/1.1.8.2/14Dec95-0443PM) id AA32756; Tue, 23 Apr 1996 09:47:02 +0200 Received: from cms-mac5.scf.fundp.ac.be by couperin.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA18029; Tue, 23 Apr 1996 09:07:54 +0200 Date: Tue, 23 Apr 1996 09:07:54 +0200 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: ooms@couperin.scf.fundp.ac.be (ooms) Subject: Molecular mechanics Dear reader, I am trying to obtain conformationnal barriers by Molecular mechanics with the option torsion forces in the discover module but the height of those barriers is overestimated. Could you give me the pitfalls to avoid when using molecular mechanics in order to solve this problem. A second question do you have any informations for the use with organic compounds of the forcefield cff91 and cvff ? I would be very greatefull if you could help me. Best regards. F. Ooms --------------------------------------- Ooms Frederic Faculte Universitaire Notre-Dame de la Paix Laboratoire de Chimie Moleculaire Structurale Rue de Bruxelles 61 B-5000 Namur (BELGIUM) Tel : 32(81) 724569 - Fax : 32(81) 724530 e-mail :ooms@scf.fundp.ac.be From owner-chemistry@ccl.net Tue Apr 23 07:48:35 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id HAA28818; Tue, 23 Apr 1996 07:39:11 -0400 (EDT) Received: from arwen.unibe.ch for bennett@ubeclu.unibe.ch by bedrock.ccl.net (8.7.1/950822.1) id HAA17169; Tue, 23 Apr 1996 07:39:01 -0400 (EDT) Message-ID: Date: Tue, 23 Apr 96 13:37:11 +0100 From: Frederick Bennett Subject: G94:splitting scratch files To: chemistry@ccl.net X-Mailer: VersaTerm Link v1.1 Hello, I have found the facility to split scratch files across file systems very useful. The have one query however. If I have very long path names defining filesystems the specification for how to handle the scratch files becomes far to long to fit on an 80 column line. Is it possible to somehow continue the specification onto further lines of the input file? Frederick Bennett =============================================================================== Namenet Address: Frederick R. Bennett Papernet Address: Institut fuer anorg. anal. und phys. Chemie Freiestrasse 3 CH-300 Bern 9 Switzerland Mouthnet Address: [41] (31) 631 4231 Internet Address: bennett@ubeclu.unibe.ch =============================================================================== From kozelka@citi2.fr Tue Apr 23 11:48:30 1996 Received: from galaad.citi2.fr for kozelka@citi2.fr by www.ccl.net (8.7.1/950822.1) id KAA03282; Tue, 23 Apr 1996 10:49:34 -0400 (EDT) Received: from bisance.citi2.fr by galaad.citi2.fr; (5.65/1.1.8.2/20Jun94-0455PM) id AA22566; Tue, 23 Apr 1996 16:48:46 +0200 Received: by bisance.citi2.fr (5.0/SMI-SVR4) id AA12074; Tue, 23 Apr 1996 16:48:10 --100 From: kozelka@citi2.fr (Jirda Kozelka) Message-Id: <9604231448.AA12074@bisance.citi2.fr> Subject: ECP's & all-electron basis To: chemistry@www.ccl.net Date: Tue, 23 Apr 1996 16:48:09 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Hello readers, recently, several CCL members asked about using effective core potentials in DFT calculations. They were advised to the recent article by Russo et al. (J.Phys.Chem.1995,1705). In this paper, DFT calculations using HF-derived ECP's were compared with all-electron calculations. I do not understand one point: For both approaches, the authors utilized a common all-electron basis set. It is not clear to me how one can use ECP's together with an all-electron basis. Since ECP calculations treat only valence electrons explicitely, the procedure of using ECP's with an all-electron basis set looks to my simple mind like filling valence electrons into core orbitals. Could one of the quantum chemistry professionals show me where I am making a mistake? Thanking you in advance, Jirka Kozelka kozelka@citi2.fr fax: ++331-42-86-83-87 ~ ~ From teuler@idris.fr Tue Apr 23 13:48:41 1996 Received: from lumiere.idris.fr for teuler@idris.fr by www.ccl.net (8.7.1/950822.1) id NAA04250; Tue, 23 Apr 1996 13:11:12 -0400 (EDT) Received: from sailor.idris.fr (teuler@sailor.idris.fr [130.84.12.91]) by lumiere.idris.fr (8.7.5/8.7.3) with ESMTP id TAA09614 for ; Tue, 23 Apr 1996 19:10:59 +0200 Received: (from teuler@localhost) by sailor.idris.fr (8.7.3/8.7.3) id TAA55957; Tue, 23 Apr 1996 19:10:57 +0200 From: Jean-marie Teuler Message-Id: <199604231710.TAA55957@sailor.idris.fr> X-Mailer: exmh version 1.6.2 7/18/95 To: CHEMISTRY@www.ccl.net Subject: FULLCI in Gaussian ? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Tue, 23 Apr 96 19:10:57 +0100 Dear CCLers, Has someone succeeded in using the "FULLCI" keyword in Gaussian (either Gaussian 92 or Gaussian 94, up to revision C.2) ? As for me, when I use it, the route generator calls two links which are absent >from the distribution (l921 and l923). Thus the calculation is stopped abruptly. Truly, Jean-Marie Teuler /--------------------------------------------------------\ | Jean-Marie Teuler | | CNRS-IDRIS | | Batiment 506 | | B.P. 167 E-mail : teuler@idris.fr | | 91403 Orsay Cedex Tel : 33.1.69.82.41.26 | | France Fax : 33.1.69.28.52.73 | \--------------------------------------------------------/ From jerry@dft.chem.cuhk.hk Tue Apr 23 20:48:34 1996 Received: from iris.chem.cuhk.hk for jerry@dft.chem.cuhk.hk by www.ccl.net (8.7.1/950822.1) id UAA08963; Tue, 23 Apr 1996 20:14:28 -0400 (EDT) Received: from dft.chem.cuhk.hk by iris.chem.cuhk.hk via SMTP (931110.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA03077; Wed, 24 Apr 96 08:13:44 +0800 Received: by dft (950511.SGI.8.6.12.PATCH526/930416.SGI.AUTO) id IAA01939; Wed, 24 Apr 1996 08:13:43 +0800 Date: Wed, 24 Apr 1996 08:13:40 +0800 (HKT) From: Jerry C C Chan To: chemistry@www.ccl.net Subject: NBO for transition metal-ligand interaction Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I notice that NBO has already been applied to transition metal containing systems. Could anybody give me some references which concern the transition metal-ligand interaction using NBO analysis, in addition to the work by Maseras and Morokuma CPL 1992. I have tried applying NBO analysis to [Co(NH3)5Cl]2+ and I find some difficulties in interpretating some of the results: if LP ( 1) N 3 / BD*( 1)Co 1-Cl 2, "lone pair electrons of N (donor) / antibonding orbital of Co-Cl (acceptor)", is interpreted as an indication of the importance of the resonance N-Co <-> N(+)-Co Cl(-), how should one interprete BD ( 1)Co 1-Cl 2 / RY*(16)Co 1 ? Many thanks, Jerry C.C. Chan jerry@dft.chem.cuhk.hk