From varnali@boun.edu.tr Mon Feb 2 05:09:18 1998 Received: from hamlin.cc.boun.edu.tr for varnali@boun.edu.tr by www.ccl.net (8.8.3/950822.1) id EAA08479; Mon, 2 Feb 1998 04:31:46 -0500 (EST) Received: from localhost by hamlin.cc.boun.edu.tr (AIX 4.1/UCB 5.64/4.03) id AA39276; Mon, 2 Feb 1998 11:31:33 +0300 Date: Mon, 2 Feb 1998 11:31:33 +0300 (MEST) From: "Doc.Dr.Tereza Varnali" X-Sender: varnali@hamlin.cc.boun.edu.tr To: chemistry@www.ccl.net Subject: problems on DFT of CpCo(CO)2 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear ccl ers, I am trying to do DFT calculations on CpCo(CO)2 complex. I run PM3(tm) calculations on Spartan but the DFT was unsuccessful... My starting geometry is in accordance with gas phase electron diffraction data (B.Beagley,C.Parrott,V.Ulbrecht, G.G.Young J.Molecular Structure 52(1979)47-52). I also am using program pachage G94, making use of B3LYP/LANL2DZ . It does not converge. I run a HF/LANL2DZ calculation which ended normally (no convergence problems). Can anybody help me ? How does one overcome this convergence problem? Thank you to all those who show interest. Tereza ******************************************************************************* Tereza Varnali Bogazici University F.E.F. Kimya 80815 Bebek Istanbul, Turkey Fax: 90-212-2872467 e-mail: varnali@boun.edu.tr ******************************************************************************** From lasse@lhe.dina.kvl.dk Mon Feb 2 11:09:23 1998 Received: from lhe.dina.kvl.dk for lasse@lhe.dina.kvl.dk by www.ccl.net (8.8.3/950822.1) id KAA10541; Mon, 2 Feb 1998 10:37:04 -0500 (EST) Received: (from lasse@localhost) by lhe.dina.kvl.dk (8.8.5/8.8.5) id SAA00098 for chemistry@www.ccl.net; Mon, 2 Feb 1998 18:42:09 +0100 Date: Mon, 2 Feb 1998 18:42:09 +0100 From: Red Hat Linux User Message-Id: <199802021742.SAA00098@lhe.dina.kvl.dk> To: chemistry@www.ccl.net Subject: Re:G:great deviation of calculated polarizability from observed polarizability Hi ! Patrick Pang asked why his calculated (MP2 and BP86 with 6-311G(d,p)) static dipole polarizability of water deviated substantially from experiment. It is caused by a too small basis set. For the polarizability of water you need to use the AUG-cc-pVTZ (that is 5s4p3d2f on oxygen) basis set at the MP2 level to get within 5 percent of the experimental values of alpha_xx, alpha_yy and alpha_zz. You could also use the so-called polarized basis sets produced by A.J. Sadlej and coworkers - these are smaller (5s3p2d on oxygen) but designed for the calculation of dipole electric properties (I don't have the references right here, but they should not be too hard to find). yours, Lars Hemmingsen Dept. of Math and Physics The Agricultural University Copenhagen, Denmark From bruno@antas.agraria.uniss.it Mon Feb 2 14:09:23 1998 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id NAA11474; Mon, 2 Feb 1998 13:57:57 -0500 (EST) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA028925727; Mon, 2 Feb 1998 19:55:27 +0100 Date: Mon, 2 Feb 1998 19:55:26 +0100 (NFT) From: "Dr. Bruno Manunza" To: Red Hat Linux User Cc: chemistry@www.ccl.net Subject: Compiling DLPOLY on SGI ORIGIN2000 In-Reply-To: <199802021742.SAA00098@lhe.dina.kvl.dk> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello to everybody Did anybody ever compiled DLPOLY on a parallel SGI ORIGIN2000? Thanks for attention bye Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From hein@dg7.chemie.uni-konstanz.de Mon Feb 2 16:09:25 1998 Received: from dg7.chemie.uni-konstanz.de for hein@dg7.chemie.uni-konstanz.de by www.ccl.net (8.8.3/950822.1) id PAA11865; Mon, 2 Feb 1998 15:11:07 -0500 (EST) Received: from localhost (hein@localhost) by dg7.chemie.uni-konstanz.de (8.8.8/8.8.8) with SMTP id VAA24071 for ; Mon, 2 Feb 1998 21:14:43 +0100 (MET) Date: Mon, 2 Feb 1998 21:14:43 +0100 (MET) From: Frank Schaper Reply-To: Frank Schaper To: chemistry@www.ccl.net Subject: Problems running Spartan with Digital UNIX V4.0B Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, after updating our Alpha to Digital UNIX V4.0B (including the Open-GL Interface) we receive the following error messages, when trying to run Spartan 4.1.1. : spartan/builder error: unable to find visual to support double buffer, RGB, Z-buffered rendering. Do you know of any known problems of Spartan 4.1.1 with Digital Unix V4.0B and how to fix them ? I've already tried to contact Wavefunction, but they seem to be busy elsewhere. Yours Hein ------------------------------------------------------------- Frank Schaper - Universitaet Konstanz e-mail : Frank.Schaper@uni-konstanz.de Hein@dg7.chemie.uni-konstanz.de s-mail : F. Schaper - AG Brintzinger - Universitaet Konstanz D-78434 Konstanz - Germany