From owner-chemistry@ccl.net Wed Oct 22 02:39:00 2008 From: "paritosh Mondal paritos],[tezu.ernet.in" To: CCL Subject: CCL:G: Error temination in Gaussian03 Message-Id: <-37964-081022023649-2002-EjzADIDRLSqTl4VkXghDHg*o*server.ccl.net> X-Original-From: "paritosh Mondal" Date: Wed, 22 Oct 2008 02:36:42 -0400 Sent to CCL by: "paritosh Mondal" [paritos===tezu.ernet.in] Dear all, I am running a three layer ONIOM calculation in Gaussian 03. But the job terminates with the following error message LAPACK or BLAS routine DLASCL set Info= -4. Bad arguments to LAPack or BLAS routine. Error termination via Lnk1e in /g03/l103.exe Can anyone please help me in overcoming the problem. Thanks in advance. With best regards Paritosh Mondal Research Scholar Department of Chemical Sciences Tezpur University From owner-chemistry@ccl.net Wed Oct 22 09:38:00 2008 From: "Tapan Ghanty tapang#,#barc.gov.in" To: CCL Subject: CCL: Asking Help for Lumo Energy ! Message-Id: <-37965-081022015918-17350-Vj2MaYDSxCq7XZsOMHmBxg..server.ccl.net> X-Original-From: Tapan Ghanty Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 22 Oct 2008 10:46:49 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: Tapan Ghanty [tapang _ barc.gov.in] Dear Utpal, Yes, it is possible to calculate negative ion with the Herman Skilman code. Just you need to give proper occupations and charge in the input file. Long back we have used it extensievely. see, for refernce, T.K. Ghanty & S.K. Ghsosh, J. Phys. Chem. (1994), 98, 9197-9201. with best wishes, Tapan Ghanty *********************************************************** Dr. Tapan K. Ghanty Theoretical Chemistry Section Chemistry Group Bhabha Atomic Research Centre Trombay, Mumbai 400 085 INDIA Phone: 0091-22-25595089 (O) 0091-22-25503763 (R) Fax: 0091-22-25505151 *********************************************************** Quoting "Utpal Sarkar utpalchemiitkgp:-:gmail.com" : > > Sent to CCL by: "Utpal Sarkar" [utpalchemiitkgp(-)gmail.com] > Dear CCL users, > I want to know whether is it possible to calculate > the LUMO energy of an atom using Herman Skillam code? > I want to calculate actually the enery of an anionic system (Lets say > carbon). But I am not quite sure whether can give the > energy of an anionic system or not? > Any kinds of help is highly appreciated. > Thanking you in advance. > With best regards > utpal> > ------------------------------------------------- From owner-chemistry@ccl.net Wed Oct 22 13:29:00 2008 From: "Carmela Bonaccorso bonaccorsoc%gmail.com" To: CCL Subject: CCL:G: Gaussian 03W for Windows Message-Id: <-37966-081022093232-12741-my73Je21t6eP4e5xM0fHQA*|*server.ccl.net> X-Original-From: "Carmela Bonaccorso" Date: Wed, 22 Oct 2008 09:32:28 -0400 Sent to CCL by: "Carmela Bonaccorso" [bonaccorsoc ~~ gmail.com] Hello I'm a beginner in the field of Computational Chemistry. I would like to know what version of Gaussian 03 should I use on a machine with the following cpu: INTEL CORE 2 QUAD Q8200. I need the Parallel version: Single multiprocessor machine license or the Serial (Single CPU) Version: Single Windows machine license? Now I'm working with Gaussian 03 Rev.B03 and obtain olny 25% of cpu usage on the quad core machine and 50% on a dual core machine and never reached 100%. I have no problem of Ram or disk space... The problem is related to the older version that I'm using or I neglect some Link0 commands? (I usually specify only nprocshared=4) Thanks a lot. Bonaccorso Carmela University of Catania bonaccorsoc*_*gmail.com From owner-chemistry@ccl.net Wed Oct 22 22:07:01 2008 From: "Jan Labanowski janl() speakeasy.net" To: CCL Subject: CCL: CCG Award Winners for Spring 2009 ACS National Meeting Message-Id: <-37967-081022220533-16773-AwYmHlWwywaDr900rWo5Hw .. server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 22 Oct 2008 22:05:21 EDT MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl%x%speakeasy.net] 2008 Press Release Chemical Computing Group Announces Winners of the CCG Excellence Award for the Spring 2009 ACS National Meeting=20 MONTREAL, Canada, October 22, 2008 -- Chemical Computing Group (CCG) and the American Chemical Society's (ACS) Division of Computers in Chemistry (COMP) congratulate the winners of the CCG Excellence Awards for the Spring 2009 ACS National Meeting in Salt Lake City.=20 CCG will recognize the following winners' works at the awards presentation ceremony during the COMP Division Poster Session on Tuesday, March 24, 2009. Each winner will receive $1,150 US for travel costs to Salt Lake City, as well as a one-year license for the newest version of the Molecular Operating Environment (MOE).=20 The winners are:=20 Jiahao Chen, University of Illinois at Urbana Champaign Investigations into the properties of a new water model capable of polarization and intermolecular charge transfer. Wenxun Gan, University of Chicago Using Markov model to estimate transition rate and free energy profile of the Src kinase activation Dian Jiao, University of Texas at Austin Free energy simulation of Protein-Ligand Binding via a Polarizable Potential. Kelly Lancaster, Georgia Institute of Technology Intramolecular Electron Transfer in Two- and Three-Center Mixed-Valence Triarylamines. Yilin Meng, University of Florida Constant pH replica exchange molecular dynamics simulation in biomolecules. About CCG Excellence Award=20 The CCG Excellence Award is granted semi-annually as an opportunity to invest in the future of scientific research and to encourage a new generation of computational chemists. Awardees are selected on the quality and significance of the research to be presented, as well as the strength of the supporting letter and supplemental materials. For more information on the CCG Excellence Awards and eligibility criteria, visit http://www.chemcomp.com/ssupport-academic.htm.=20 Chemical Computing Group Inc. ( http://www.chemcomp.com ) is a leading supplier of software solutions for Life Sciences. CCG=E2=80=99s drug discov= ery software platform is the Molecular Operating Environment (MOE) that integrates visualization, simulations and methodology development in one package. CCG=E2=80=99s informatics platform is PSILO which is used for macromolecular structure registration, version control and web-based searching. CCG's products and services are used by biologists, medicinal chemists and computational chemists in pharmaceutical/biotechnology companies, government organizations and universities throughout the world. CCG is headquartered in Montreal, Canada. E-mail enquiries can be sent to info:_:chemcomp.com