From chemistry-request@server.ccl.net Thu Jul 22 02:57:06 1999 Received: from mail.chat.ru (gnu.chat.ru [212.24.32.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA19731 for ; Thu, 22 Jul 1999 02:57:04 -0400 Received: from [62.76.11.202] (helo=chat.ru) by mail.chat.ru with smtp (Exim 2.12 #3) id 117CfF-000CMI-00 for CHEMISTRY@ccl.net; Thu, 22 Jul 1999 10:49:15 +0400 Date: Thu, 22 Jul 1999 12:47:24 +0500 From: "Qadir K. Timerghazin" X-Mailer: The Bat! (v1.036) S/N B2B97075 Reply-To: "Qadir K. Timerghazin" Priority: Normal Message-ID: <6532.990722@chat.ru> To: CHEMISTRY@ccl.net Subject: B3LYP/cc-pVDZ frequency scaling factors Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, Does anybody know where can I find frequency scaling factor for B3LYP calculations with cc-pVDZ basis set? Best regards, Qadir mailto:qt@chat.ru From chemistry-request@server.ccl.net Thu Jul 22 04:58:03 1999 Received: from gatekeeper.bnfl.co.uk (gatekeeper.bnfl.co.uk [193.35.7.249]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA20567 for ; Thu, 22 Jul 1999 04:58:02 -0400 From: Scott.L.Owens@bnfl.com Received: by gatekeeper.bnfl.co.uk; id JAA10145; Thu, 22 Jul 1999 09:47:26 +0100 (BST) Received: from ant008-mailsweeper(10.128.8.60) by gatekeeper via smap (V2.1) id xma010112; Thu, 22 Jul 99 09:47:06 +0100 Received: from ASN027.bnfl.com (unverified) by ANT008.SPR.BNFL.COM (Content Technologies SMTPRS 2.0.15) with ESMTP id for ; Thu, 22 Jul 1999 09:53:47 +0100 Received: from BNotesMTA1.sell.bnfl.com ([10.10.1.149]) by ASN027.bnfl.com (8.8.5/8.8.5) with SMTP id JAA09963 for ; Thu, 22 Jul 1999 09:48:45 +0100 (BST) Received: by BNotesMTA1.sell.bnfl.com(Lotus SMTP MTA v4.6.1 (569.2 2-6-1998)) id 002567B6.0035D2A2 ; Thu, 22 Jul 1999 09:47:53 +0000 X-Lotus-FromDomain: BNFL To: chemistry@ccl.net Message-Id: <002567B6.0035906E.00@BNotesMTA1.sell.bnfl.com> Date: Thu, 22 Jul 1999 09:48:52 +0000 Subject: MOPAC for d-block? MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline I was led to believe that there is a version of MOPAC which is able to handle d-block elements but have been unable to find any references on the web, does anyone know anything about this or have the voices in my head started again! Also, is anyone aware of a semi-empirical code which is available which deals with 3-D periodic systems. Scott Owens BNFL Research and Technology slo1@bnfl.com From chemistry-request@server.ccl.net Thu Jul 22 03:40:49 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA20060 for ; Thu, 22 Jul 1999 03:40:49 -0400 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id DAA21251 for ; Thu, 22 Jul 1999 03:32:11 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA04552; Thu, 22 Jul 99 15:31:20 -0700 Date: Thu, 22 Jul 1999 15:31:20 -0700 (PDT) From: Arthur Wang To: CCL Subject: Summary: where to download BABEL Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Several days ago I posted one query of where to download BABEL. To my surprise, the answers are so different: >From CCL web site: http://www.ccl.net/chemistry/resources/software/UNIX/babel/index.shtml >From Bable homepage: http://www.chem.ohiou.edu/~dolata/babel.html >From OpenEye Scientific Software distribution: http://www.eyesopen.com/babel.html By contacting the author: babel@mercury.arizona.edu It seems that the latest version is Babel v1.6, supporting UNIX, Windows, and DOS platform. Thanks for all answers. Arthur _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Renxiao Wang, Ph.D _/ _/ Molecular Design Laboratory _/ _/ Institute of Physical Chemistry, Peking University _/ _/ Beijing 100871, P.R.China _/ _/ _/ _/ E-mail: arthur@ipc.pku.edu.cn _/ _/ Tel: 86-10-62751490 Fax: 86-10-62751725 _/ _/ WWW: http://www.ipc.pku.edu.cn/~arthur/arthur.html _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From chemistry-request@server.ccl.net Thu Jul 22 05:39:36 1999 Received: from sun.fqspl.com.pl. ([212.244.147.3]) by server.ccl.net (8.8.7/8.8.7) with SMTP id FAA20850 for ; Thu, 22 Jul 1999 05:39:35 -0400 Received: from victor by sun.fqspl.com.pl. (SMI-8.6/SMI-SVR4) id LAA00663; Thu, 22 Jul 1999 11:25:09 +0200 Message-ID: <00a301bed424$ce8386f0$1793f4d4@victor.fqspl.com.pl> From: "Victor Anisimov" To: Subject: Re: CCL:MOPAC for d-block? Date: Thu, 22 Jul 1999 11:30:15 +0200 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Thant's right. This is not a rumor. Right now MOPAC2000 supports Cu and Ag. Fe and Pt will be released very soon. A web reference is http://www.fqspl.com.pl/mopac2000/ Hope it helps. Victor. ========================================================================= Victor Anisimov, PhD, Software Researcher - Computational Chemistry FQS Poland, Palac Pugetow, ul. Starowislna 13-15, 31-038 Krakow, Poland Email: victor@fqspl.com.pl Tel.(+48 12) 429 4345 Fax(+48 12) 429 6124 ========================================================================= -----Original Message----- From: Scott.L.Owens@bnfl.com To: chemistry@ccl.net Date: 22 èþëÿ 1999 ã. 11:12 Subject: CCL:MOPAC for d-block? >I was led to believe that there is a version of MOPAC which is able to >handle d-block elements but have been unable to find any references on the >web, does anyone know anything about this or have the voices in my head >started again! >Also, is anyone aware of a semi-empirical code which is available which >deals with 3-D periodic systems. > >Scott Owens >BNFL Research and Technology >slo1@bnfl.com > From chemistry-request@server.ccl.net Thu Jul 22 08:05:44 1999 Received: from wicc.weizmann.ac.il (wicc.weizmann.ac.il [132.77.4.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA22557 for ; Thu, 22 Jul 1999 08:05:44 -0400 Received: from winston.weizmann.ac.il (winston.weizmann.ac.il [132.76.57.114]) by wicc.weizmann.ac.il (8.9.3/8.9.3) with SMTP id OAA04018; Thu, 22 Jul 1999 14:53:10 +0300 (IDT) Received: from localhost by winston.weizmann.ac.il (5.65v3.2/1.1.10.5/29Jan97-0635PM) id AA12735; Thu, 22 Jul 1999 14:55:00 +0300 Date: Thu, 22 Jul 1999 14:55:00 +0300 (IDT) From: "Jan M.L. Martin" X-Sender: comartin@winston.weizmann.ac.il To: "Qadir K. Timerghazin" Cc: CHEMISTRY@ccl.net Subject: Re: CCL:B3LYP/cc-pVDZ frequency scaling factors In-Reply-To: <6532.990722@chat.ru> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 22 Jul 1999, Qadir K. Timerghazin wrote: > Dear CCLers, > > Does anybody know where can I find frequency scaling factor for > B3LYP calculations with cc-pVDZ basis set? stretches involving hydrogen: 0.96 other vibrations: 0.976 JML Martin, Chem. Phys. Lett. 262, 97-104 (1996); see also Martin et al., J. Phys. Chem. 100, 15358-15367 (1996). JM > > Best regards, > Qadir mailto:qt@chat.ru > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > --------------------------------------------------------------------- dr. Jan M.L. Martin Senior Lecturer, Computational Chemistry Department of Organic Chemistry/Kimmelman Building, Room 262 Weizmann Institute of Science/IL-76100 Rechovot/ISRAEL Email: comartin@wicc.weizmann.ac.il Phone: +972(8)9342533 Web site: http://theochem.weizmann.ac.il/ FAX: +972(8)9344142 *** finger comartin@winston.weizmann.ac.il for PGP public key *** -- kol ha`olam kulo gesher tzar meod v'ha`ikar lo l'hitpached klal -- From chemistry-request@server.ccl.net Thu Jul 22 11:52:31 1999 Received: from pump2.york.ac.uk (pump2.york.ac.uk [144.32.128.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA01545 for ; Thu, 22 Jul 1999 11:52:30 -0400 Received: from mailer.york.ac.uk (mailer.york.ac.uk [144.32.128.96]) by pump2.york.ac.uk (8.8.7/8.8.7) with SMTP id QAA23043 for ; Thu, 22 Jul 1999 16:48:45 +0100 (BST) Date: Thu, 22 Jul 1999 16:49:05 +0100 (BST) From: "M.Reinhold" To: chemistry newsgroup Subject: GAUSSIAN 98 and symmetry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear cclers, I try to calculate a molecule in Cs symmetry (19 atoms all maingroup). Gaussian 98 recognises the symmetry at first, but after the first cycle it changes some variables so that the molecule has no longer Cs symmetry. As I am new to Gaussian I am stuck at this point. How can I prevent the program from doing so? Many thanks in advance, Meike Reinhold reply to: mr113@york.ac.uk M. Reinhold Chemistry Department University of York room B013 From chemistry-request@server.ccl.net Thu Jul 22 13:49:57 1999 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA03020 for ; Thu, 22 Jul 1999 13:49:57 -0400 Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.14]) by ccshst09.cs.uoguelph.ca (8.8.6 (PHNE_17135)/8.8.6) with SMTP id NAA07423 for ; Thu, 22 Jul 1999 13:46:32 -0400 (EDT) Date: Thu, 22 Jul 1999 13:46:30 -0400 (EDT) From: WeiQuan Tian X-Sender: wtian@ccshst01 Reply-To: WeiQuan Tian To: CHEMISTRY@ccl.net Subject: Reference on potential energy surface? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: Does anybody know the most recent references (paper, review and whatever) on potential energy hypersurface? Thanks for any hints, Wei Quan Tian From chemistry-request@server.ccl.net Thu Jul 22 15:12:27 1999 Received: from bulldog.unca.edu (bulldog.unca.edu [152.18.64.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA04468 for ; Thu, 22 Jul 1999 15:12:27 -0400 Received: from jmartell.facstaff.unca.edu (dhcp1-182.facstaff.unca.edu [152.18.20.181]) by bulldog.unca.edu (8.9.1a/8.9.1) with SMTP id PAA01693 for ; Thu, 22 Jul 1999 15:09:01 -0400 (EDT) Message-Id: <199907221909.PAA01693@bulldog.unca.edu> Comments: Authenticated sender is From: "Jaime Martell" Organization: UNC Asheville To: chemistry@ccl.net Date: Thu, 22 Jul 1999 15:10:10 -500 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: surface reactions Reply-to: jmartell@bulldog.unca.edu Priority: normal X-mailer: Pegasus Mail for Win32 (v2.53/R1) Content-Transfer-Encoding: 7BIT Hi Does anyone know of software which can be used to determine reaction rates between species in solution and a surface, e.g., surface corrosion? Thanks Jaime Martell, Ph.D. Research Assistant Professor and Camille & Henry Dreyfus Fellow Department of Chemistry University of North Carolina at Asheville Asheville, NC 28805-8511 Phone: (828) 232-5170 Fax: (828) 232-5179 E-mail: WWW: "Ignorance is its own punishment" From chemistry-request@server.ccl.net Thu Jul 22 16:03:19 1999 Received: from bastion.nmrc.ucc.ie (nmrc.ucc.ie [143.239.64.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA05103 for ; Thu, 22 Jul 1999 16:03:18 -0400 Received: from mailhost.nmrc.ucc.ie (gateway.nmrc.ucc.ie [10.1.64.2]) by bastion.nmrc.ucc.ie (Postfix) with ESMTP id D1B29166C for ; Thu, 22 Jul 1999 20:59:26 +0100 (BST) Received: from rennes.nmrc.ucc.ie (rennes.nmrc.ucc.ie [10.1.65.35]) by mailhost.nmrc.ucc.ie (Postfix) with ESMTP id 5927A6E for ; Thu, 22 Jul 1999 20:58:31 +0100 (BST) Date: Thu, 22 Jul 1999 20:59:53 +0100 From: Michael Nolan To: ccl Subject: excited states and basis sets Message-ID: <19990722205953.A7553@rennes.nmrc.ucc.ie> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 0.95.5i Hi CCLers I have a question which might of interest to the community at large. In our group a CI programm has been developed and the ultimate aim of this programm is to look at defect states in semiconductors. Before we can do this we have to see if the programm works! So we are looking at excited states of the silicon atom. The main problem we have is the lack of literature on systematic studies of basis sets and excited states. A search of the ISI database >from 1990 gave nothing useful, except that people are using the standard aug-cc-pVTZ basis set of Dunning. For our computational capacity this is rather too big (59 basis functions). Having experimented ourselves a little we have come to the conclusion that a DZ basis is better than a TZ basis, that polarisation functions are very important but that the addition of Rydberg functions and *standard* diffuse functions is not so important. Thus we found Dunning's VDZ + polarisation and 6-31G* are quite useful. So, is anyone else looking at this area? We are also wondering if we should try and obtain diffuse exponents ourselves or is anyone again looking at this? Thank you for your patience Michael -- ************************************************************************** Mr. Michael Nolan BSc. MEngSc. Materials Modelling Section, Advanced Materials and Technologies Group National Microelectronics Research Centre Lee Maltings, Prospect Row Cork, IRELAND mail: mnolan@nmrc.ucc.ie Tel: + 353 21 904113; Fax: +353 21 270271 http://nmrc.ucc.ie/groups/AMT/modellingRes.html *************************************************************************** From chemistry-request@server.ccl.net Thu Jul 22 19:10:22 1999 Received: from si.fi.ameslab.gov (si.fi.ameslab.gov [147.155.20.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA06203 for ; Thu, 22 Jul 1999 19:10:22 -0400 Received: (from pradipta@localhost) by si.fi.ameslab.gov (AIX4.2/UCB 8.7/8.7) id SAA44302 for chemistry@ccl.net; Thu, 22 Jul 1999 18:08:47 -0500 (CDT) From: Pradipta Bandyopadhyay Message-Id: <199907222308.SAA44302@si.fi.ameslab.gov> Subject: Question about Continuum method! To: chemistry@ccl.net Date: Thu, 22 Jul 1999 18:08:47 -0500 (CDT) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Dear CCL members, I have been working on the continuum solvation methods. However, I couldn't find good reference (text book level) to understand a) 'THE IMAGE CHARGE' and b) 'THE APPARENT SURFACE CHARGE' approach. The otherwise excellent book of Bottcher (Theory of electric polarization, 2nd. edition) doesn't tell about these in detail. The classic 'CHEMICAL REVIEW' article of Tomasi on continuum methods mention these but not very clear to me. So, may I request for any suggestion? Thanks in advance. Pradipta -- ***************************************** * Dr. Pradipta Bandyopadhyay * * AMES LAB * * Department of Chemistry * * Iowa State Unievrsity * * Ames, IA 50011 * * USA * * e-mail: pradipta@si.fi.ameslab.gov * * Phone : 515-294-4604 (Lab) * * : 515-232-8067 (Residence) * * Fax : 515-294-0105 * * URL: http://www.msg.ameslab.gov/ * * Group/pradipta/index.html * ***************************************** ------------------------------------------------------------------------------ ...FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER ------------------------------------------------------------------------------