From chemistry-request@ccl.net Mon Aug 23 14:56:45 2004 Received: from mail.scs.uiuc.edu (mail.scs.uiuc.edu [130.126.231.250]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7NJueTr009582 for ; Mon, 23 Aug 2004 14:56:41 -0500 Received: from leonidas (leonidas.scs.uiuc.edu [130.126.226.239]) by mail.scs.uiuc.edu with esmtp; Mon, 23 Aug 2004 15:05:17 -0500 Reply-To: jerome=at=scs.uiuc.edu From: "Jerome Baudry" To: chemistry=at=ccl.net Subject: Gaussian: mixing basis sets ? Date: Mon, 23 Aug 2004 15:01:17 -0500 Message-ID: <002401c4894b$f51c94a0$efe27e82@leonidas> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook CWS, Build 9.0.2416 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 Importance: Normal X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear list Do you know how (is possible) to assign different basis sets to parts of the same calculation. For example I want to describe some Ag atoms by basis set A and a water molecule by basis set B.Couldn't find anything in the Gaussian technical help website. Thanks, Jerome ---------------------------------------------------------- Jerome Baudry, Ph.D. Senior Research Scientist, VizLab Manager. School of Chemical Sciences University of Illinois at Urbana-Champaign 505 S. Mathews Ave.; Box 2.1; Urbana, IL, 61801 Phone: (1) (217) 244 3210; Fax: (1) (217) 333 3120; e-mail: jerome=at=scs.uiuc.edu From chemistry-request@ccl.net Mon Aug 23 11:08:15 2004 Received: from math.fu-berlin.de (leibniz.math.fu-berlin.de [160.45.40.10]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i7NG8Drf031108 for ; Mon, 23 Aug 2004 11:08:14 -0500 Received: (qmail 15139 invoked from network); 23 Aug 2004 18:16:49 +0200 Received: from lusin.mi.fu-berlin.de (HELO mi.fu-berlin.de) (160.45.113.91) by leibniz.math.fu-berlin.de with SMTP; 23 Aug 2004 18:16:49 +0200 Received: (qmail 31278 invoked by uid 9804); 23 Aug 2004 18:16:49 +0200 Received: from localhost (HELO mi.fu-berlin.de) (127.0.0.1) by localhost with SMTP; 23 Aug 2004 18:16:47 +0200 Received: (qmail 31262 invoked by uid 9804); 23 Aug 2004 18:16:47 +0200 Received: from leibniz.math.fu-berlin.de (HELO math.fu-berlin.de) (160.45.40.10) by lusin.mi.fu-berlin.de with SMTP; 23 Aug 2004 18:16:47 +0200 Received: (Qmail 15108 invoked from network); 23 Aug 2004 18:16:47 +0200 Received: From assam.mi.fu-berlin.de (160.45.109.40) by leibniz.math.fu-berlin.de with SMTP; 23 Aug 2004 18:16:47 +0200 Received: from localhost ([127.0.0.1] ident=antony) by assam.mi.fu-berlin.de with esmtp (Exim 3.36 #1 (Debian)) id 1BzHV0-0001aD-00 for ; Mon, 23 Aug 2004 18:16:46 +0200 Message-ID: <412A186E.6070705.-at-.math.fu-berlin.de> Date: Mon, 23 Aug 2004 18:16:46 +0200 From: Jens Antony User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.7.2) Gecko/20040803 X-Accept-Language: en-us, en X-Envelope-Sender: antony.-at-.math.fu-berlin.de X-Virus-Scanned: by AMaViS 0.3.12pre7-L30[31267](NAI-uvscan.-at-.mi.fu-berlin.de) X-Remote-IP: 160.45.109.40 MIME-Version: 1.0 To: CCL post | Subject: SUMMARY: Direct dynamics in g98 Content-Type: multipart/mixed; boundary="------------090900060105040806060504" X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. --------------090900060105040806060504 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear CCL, here are the answers to my request from last Monday. Thanks again. Jens Antony -- Free University Berlin Institute for Mathematics II Department of Mathematics and Computer Science Arnimallee 2-6 D-14195 Berlin --------------090900060105040806060504 Content-Type: message/rfc822; name="request.eml" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="request.eml" -- Request -- Dear CCL, the example of the 'Trajectory' keyword in the G98 manual does contain a syntax error which I would like you to help me to resolve. Can anyone provide me with some additional information on the direct dynamics option in G98 and tell whether it is also availible in G03 ? Recommendation of other electronic structure programs with an MD option is welcome, too. --------------090900060105040806060504 Content-Type: message/rfc822; name="answer1.eml" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="answer1.eml" -- Answer 1 -- Jens - I would advise forgetting G98 for trajectories - there is no documentation and as far as I can tell it was never finished. G03 is much much better, and documented, though it still seems to fail often. You could write your own program, pulling the forces from G98 or G03 force calculations- that is what I did and it is instructive. Anyway, the starting conditions depend so much on the kind of problem you are solving that you probably need to write that part of the program anyway. - Dan Professor Daniel A. Singleton University Faculty Fellow Department of Chemistry Texas A&M University P.O. Box 30012 College Station, TX 77842-3012 (979) 845-9166 Fax: 979-845-4719 --------------090900060105040806060504 Content-Type: message/rfc822; name="answer2.eml" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="answer2.eml" -- Answer 2 -- Dr. Antony, The Trajectory keyword in G98 was still in development when the manual went to bed and a number of features did not get implemented or connected to keywords. The only effective way to use this code is to use IOPs and I recommend you look at the test cases, test379 and test380, as a guide. With G03 the keyword has changed to BOMD, Born-Oppenheimer Molecular Dynamics, and the implementation is more complete and stable. We also added ADMP, Atom-centered Density Matrix Propogation molecular dynamics, which is a relative of Car-Parinello approach using an extended Lagrangian. -- Douglas J. Fox Technical Support Gaussian, Inc. help.-at-.gaussian.com --------------090900060105040806060504 Content-Type: message/rfc822; name="answer3.eml" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="answer3.eml" -- Answer 3 -- CPMD is a good choice: http://www.cpmd.org/ PWscf, CP, FPMD are also: http://www.democritos.it/scientific.php NWChem has MD capability http://www.emsl.pnl.gov/docs/nwchem/nwchem.html So does GAMESS (via DRC): http://www.msg.ameslab.gov/GAMESS/ And pcGAMESS: http://www.msg.ameslab.gov/GAMESS/dist.pc.html ABINIT is yet another possible choice: http://www.abinit.org/ABINIT/ Hope that helps. Jim -- Jim Kress --------------090900060105040806060504-- From chemistry-request@ccl.net Mon Aug 23 13:26:32 2004 Received: from smtp.engr.ucsb.edu (mail1.engr.ucsb.edu [128.111.53.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7NIQLpu005491 for ; Mon, 23 Aug 2004 13:26:23 -0500 Received: from www1.engr.ucsb.edu ([128.111.27.8]:1207 helo=engineering.ucsb.edu) by smtp.engr.ucsb.edu with smtp (Exim 4.24) id 1BzJee-0007Ls-Ly for chemistry~at~ccl.net; Mon, 23 Aug 2004 11:34:52 -0700 Date: Mon, 23 Aug 2004 18:34:54 -0000 To: From: "Naseem Ramsahye" X-Mailer: TWIG 2.7.6 X-Client-IP: 128.111.221.198 Message-Id: X-Virus-Scanned: Determined clean by smtp.engr.ucsb.edu using clamd / ClamAV version 0.75.1 X-SA-Exim-Mail-From: naseem~at~engineering.ucsb.edu Subject: Potentials for Re X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Level: X-SA-Exim-Version: 3.1 (built Fri Nov 7 10:57:29 PST 2003) X-SA-Exim-Scanned: Yes Dear all, I am looking for atomistic potentials for modelling Re complexes. (Re based catalysts supported on silica). Does anyone know of a publication where I might find (good) potentials for such models? Or a database? Thanks very much, in advance. Naseem -- Naseem A. Ramsahye Dept. Of Chemical Engineering University of California Santa Barbara, CA 93106-5080, USA 001 (805) 893 8941 Email: naseem~at~engineering.ucsb.edu From chemistry-request@ccl.net Mon Aug 23 18:09:09 2004 Received: from calmail-be3.berkeley.edu (mailfarm.Berkeley.EDU [128.32.61.106]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7NN9799022044 for ; Mon, 23 Aug 2004 18:09:08 -0500 Received: from [128.32.198.91] (account shaji.-at-.calmail.berkeley.edu) by calmail-be3.berkeley.edu (CommuniGate Pro WebUser 4.1.8) with HTTP id 1297442; Mon, 23 Aug 2004 16:17:45 -0700 From: "CHEMPATH, SHAJI" Subject: Re: CCL:Gaussian: mixing basis sets ? To: "Jerome Baudry" , chemistry.-at-.ccl.net X-Mailer: CommuniGate Pro WebUser Interface v.4.1.8 Date: Mon, 23 Aug 2004 16:17:45 -0700 Message-ID: In-Reply-To: <002401c4894b$f51c94a0$efe27e82@leonidas> MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net HI Jerome, you need to use the Gen keyword in order to mix different basis sets for different atoms lookup the Gen keyword on the G03 manual online http://www.gaussian.com/g_ur/k_gen.htm here is a sample input file I have used since you are using Ag I guess you want LANL2DZ pseudo potentials or something similar for that you will need the "pseudo" keyword too have fun Shaji ------------------------------------------------------------------------------------------ %chk=gthermo #p B3LYP/Gen pseudo=read Opt(maxcycle=100,tight) freq nosymm scf=tight pdso4 using LANL2DZ and mixed basis sets 0 1 Pd -4.199152 1.723262 0.706025 O -2.324153 1.487058 0.158669 S -2.072320 3.138734 -0.598117 O -3.817617 3.461387 -0.131679 O -1.064502 4.027512 0.270839 O -1.908155 3.030547 -2.186437 -S 0 6-31G* **** -O 0 6-31G* **** -Pd 0 LANL2DZ **** -Pd 1 LANL2DZ ----------------------------------------------------------------------- On Mon, 23 Aug 2004 15:01:17 -0500 "Jerome Baudry" wrote: >Dear list >Do you know how (is possible) to assign different basis sets to parts of the >same calculation. For example I want to describe some Ag atoms by basis set >A and a water molecule by basis set B.Couldn't find anything in the Gaussian >technical help website. > >Thanks, >Jerome > >---------------------------------------------------------- >Jerome Baudry, Ph.D. Senior Research Scientist, VizLab Manager. >School of Chemical Sciences University of Illinois at Urbana-Champaign >505 S. Mathews Ave.; Box 2.1; Urbana, IL, 61801 > Phone: (1) (217) 244 3210; Fax: (1) (217) 333 3120; e-mail: >jerome.-at-.scs.uiuc.edu > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY.-at-.ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST.-at-.ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jlabanow.-at-.nd.edu (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > -------------------------------------------- Shaji Chempath