From takanori.kanazawa@pharma.Novartis.com Wed Feb 11 05:11:15 1998 Received: from i3se0101.is.chbs.ciba.com for takanori.kanazawa@pharma.Novartis.com by www.ccl.net (8.8.3/950822.1) id EAA13790; Wed, 11 Feb 1998 04:33:06 -0500 (EST) From: Received: from mailhub by i3se0101.is.chbs.ciba.com; (5.65v3.2/1.1.8.2/12Mar96-0208PM) id AA23026; Wed, 11 Feb 1998 10:32:15 +0100 Received: from nts1.novartis.com (n1chbs-s0104.is.chbs [192.37.197.6]) by mta3.is.chbs (8.8.5/8.8.5) with SMTP id KAA32002 for ; Wed, 11 Feb 1998 10:32:25 +0100 (MET) Received: by nts1.novartis.com(Lotus SMTP MTA v1.1 (385.6 5-6-1997)) id 412565A8.00341B43 ; Wed, 11 Feb 1998 10:29:08 +0100 X-Lotus-Fromdomain: PH@N1 To: CHEMISTRY@www.ccl.net Message-Id: <492565A8.0033E249.00@nts1.novartis.com> Date: Wed, 11 Feb 1998 18:31:55 +0900 Subject: Gaussian94:checkpoint file Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear netters, I'd appreciate very much if you would give me a reply to the following question. Q : Is it possible for G94 to perform a following type of job? 1. Read in a checkpoint file(geometry,force constant etc.) 2. Perform some calculation 3. Save information about the calculation in a separate checkpoint file Thanks in advance, Takanori Kanazawa *************************************************************** Takanori Kanazawa. E-mail : takanori.kanazawa@pharma.novartis.com Novartis Pharma K.K. *************************************************************** From bo@argo.urv.es Wed Feb 11 05:30:45 1998 Received: from argo.urv.es for bo@argo.urv.es by www.ccl.net (8.8.3/950822.1) id EAA13823; Wed, 11 Feb 1998 04:38:13 -0500 (EST) Received: (from bo@localhost) by argo.urv.es (950413.SGI.8.6.12/950213.SGI.AUTOCF) id KAA17357 for chemistry@www.ccl.net; Wed, 11 Feb 1998 10:31:23 +0100 From: bo@argo.urv.es (Carles Bo) Message-Id: <199802110931.KAA17357@argo.urv.es> Subject: Re: postscript editor To: chemistry@www.ccl.net Date: Wed, 11 Feb 1998 10:31:23 +0100 (MET) X-Mailer: ELM [version 2.4 PL24 ME5a] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi Shin: >dear netters: > i need a program that can read the postscript file and modify the >figure. does any one know where can i download the program like this? >any suggestion will be appreciated. > > e-mail: shin@hermes.fju.edu.tw shin You have several options: - Adobe Ilustrator is able to read postscript files and modify the contents, but it's a commercial software. - Mayura Draw is a postscript editor for W95 and is FREEWARE !!! We have used it and is easy and fast. You can obtain it from http://www.wix.com/PageDraw May be you will need Abobe Type Manager if you need to include text. Best wishes, Carles ________________________________________________________________ Carles Bo Dept. de Quimica Fisica i Inorganica Universitat Rovira i Virgili Voice (34) (77) 55 95 69 Pl. Imperial Tarraco, 1 FAX (34) (77) 55 95 63 43005 - Tarragona SPAIN ________________________________________________________________ From mbdtsnm@hpf.ch.man.ac.uk Wed Feb 11 08:11:24 1998 Received: from nessie.mcc.ac.uk for mbdtsnm@hpf.ch.man.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA14594; Wed, 11 Feb 1998 07:31:08 -0500 (EST) Received: from serenity.mcc.ac.uk by nessie.mcc.ac.uk with SMTP (PP); Wed, 11 Feb 1998 12:30:54 +0000 Received: from (hpf.ch.man.ac.uk) [130.88.12.28] by serenity.mcc.ac.uk with smtp (Exim 1.81 #4) id 0y2bJU-0002Er-00; Wed, 11 Feb 1998 12:30:52 +0000 Date: Wed, 11 Feb 1998 12:29:04 GMT Message-Id: <15265.9802111229@hpf.ch.man.ac.uk> From: "Nathaniel (noj) Malcolm" To: takanori.kanazawa@pharma.Novartis.com Cc: CHEMISTRY@www.ccl.net In-Reply-To: <492565A8.0033E249.00@nts1.novartis.com> (takanori.kanazawa@pharma.Novartis.com) Subject: Re: CCL:G:Gaussian94:checkpoint file Reply-To: Noj.Malcolm@man.ac.uk X-Beard: Beard v5.3 X-Child: Bethany hi takanori, there is not really any need to do this, you can use the powers of unix (or your favourite o/s) before running your Gaussian job to copy the original checkpoint file to a new name so that you can retain the old info, then move the new (overwritten) chkpoint to any name you want once your job has completed, and move back the original chkpoint to its original name. noj -- Dr. Noj Malcolm Theory Group, Dept. of Chemistry, University of Manchester, Oxford Road, Manchester. M13 9PL e-mail noj.malcolm@man.ac.uk From zhangxd@xx1.icas.ac.cn Wed Feb 11 09:11:18 1998 Received: from xx1.icas.ac.cn for zhangxd@xx1.icas.ac.cn by www.ccl.net (8.8.3/950822.1) id IAA14771; Wed, 11 Feb 1998 08:11:13 -0500 (EST) Received: (from zhangxd@localhost) by xx1.icas.ac.cn (8.6.12/8.6.9) id VAA07550; Wed, 11 Feb 1998 21:29:05 +0800 Date: Wed, 11 Feb 1998 21:29:04 +0800 (CST) From: zhang To: "PAUL_MATHIAS.ASPENTECH.COM" cc: chemistry@www.ccl.net, kumar@plmsc.psu.edu, clive@msi.com Subject: help In-Reply-To: <9801220023.AA05237@harpoon.aspentec.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi,netters I have an question as follows: how to calculate the oxidated electric potential of a large molecule, such as polymer, protein etc with quantum chemical methods such as GS ? Thanks in advances! zhangxd From igor@galadriel.ciam.unibo.it Wed Feb 11 13:11:20 1998 Received: from galadriel.ciam.unibo.it for igor@galadriel.ciam.unibo.it by www.ccl.net (8.8.3/950822.1) id MAA16896; Wed, 11 Feb 1998 12:51:12 -0500 (EST) Received: by galadriel.ciam.unibo.it (AIX 3.2/UCB 5.64/4.03) id AA10692; Wed, 11 Feb 1998 18:45:10 GMT Date: Wed, 11 Feb 1998 18:45:10 GMT From: igor@galadriel.ciam.unibo.it (Igor Mumelter) Message-Id: <9802111845.AA10692@galadriel.ciam.unibo.it> To: chemistry@www.ccl.net Subject: Parameters for Ni and Cu Hi CCL'ers, is there some publication reporting parameters for Ni and/or Cu that can be used in conjunction with the PM3 Hamiltonian? Any help would be greatly appreciated. Hi CCL'ers, is there some publication reporting parameters for Ni and/or Cu that can be used in conjunction with the PM3 Hamiltonian? Any help would be greatly appreciated. Thanks in advance. ************************************************************************* Igor Mumelter Ph.D. Student in Computational Chemistry University of Bologna, Chemistry Dept. "G.Ciamician" Via Selmi 2, I-40126, Bologna, Italy e-mail: igor@galadriel.ciam.unibo.it Tel.: +39 - 051 - 25 94 95 Fax : +39 - 051 - 25 94 56 Current research: photophysical properties of fullerenes, fullerene derivatives and other coniugated chromofores. Member of the Italian Ph.D. Association: http://distart.ing.unibo.it/dott ************************************************************************* From huang@audi.wavefun.com Wed Feb 11 17:11:22 1998 Received: from volvo.wavefun.com for huang@audi.wavefun.com by www.ccl.net (8.8.3/950822.1) id QAA19451; Wed, 11 Feb 1998 16:14:57 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA14793; Wed, 11 Feb 98 13:18:14 -0800 Received: from audi.wavefun.com(198.147.95.11) by volvo.wavefun.com via smap (V1.3) id sma014758; Wed Feb 11 13:16:35 1998 Received: from ) by audi.wavefun.com (931110.SGI/950213.SGI.AUTOCF) id AA22461 for @volvo.wavefun.com:chemistry@www.ccl.net; Wed, 11 Feb 98 13:10:56 -0800 Date: Wed, 11 Feb 98 13:10:56 -0800 From: huang@audi.wavefun.com (Wayne Huang) Message-Id: <9802111310.ZM22459@audi.wavefun.com> In-Reply-To: huang@wavefun.com (Wayne Huang) References: <9802111845.AA10692@galadriel.ciam.unibo.it> Reply-To: huang@wavefun.com X-Mailer: Z-Mail-SGI (3.2S.3 08feb96 MediaMail) To: igor@galadriel.ciam.unibo.it, chemistry@www.ccl.net Subject: Re: CCL:Parameters for Ni and Cu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Feb 11, 6:45pm, Igor Mumelter wrote: > Subject: CCL:Parameters for Ni and Cu > Hi CCL'ers, > > is there some publication reporting parameters for > Ni and/or Cu that can be used in conjunction with > the PM3 Hamiltonian? > > Any help would be greatly appreciated. > Igor, Both Ni and Cu parameters are available with PM3(tm). They are downloadable >from our anonymous ftp site (ftp://ftp.wavefun.com/pub/PARAMS/params.PM3D). However we have not published the PM3(tm) parametrization paper yet. --Wayne -- Wayne Huang, Ph.D. Director of Support, Computational Chemistry ________________________________________________________________________ Wavefunction Inc., 18401 Von Karman, Suite 370, Irvine, California 92612 huang@wavefun.com, 714-955-2120, 714-955-2118(f), http://www.wavefun.com From takanori.kanazawa@pharma.Novartis.com Wed Feb 11 21:11:25 1998 Received: from i3se0101.is.chbs.ciba.com for takanori.kanazawa@pharma.Novartis.com by www.ccl.net (8.8.3/950822.1) id UAA22652; Wed, 11 Feb 1998 20:41:37 -0500 (EST) From: Received: from mailhub by i3se0101.is.chbs.ciba.com; (5.65v3.2/1.1.8.2/12Mar96-0208PM) id AA15903; Thu, 12 Feb 1998 02:41:05 +0100 Received: from nts1.novartis.com (n1chbs-s0104.is.chbs [192.37.197.6]) by mta3.is.chbs (8.8.5/8.8.5) with SMTP id CAA22936 for ; Thu, 12 Feb 1998 02:41:15 +0100 (MET) Received: by nts1.novartis.com(Lotus SMTP MTA v1.1 (385.6 5-6-1997)) id 412565A9.0008F9CD ; Thu, 12 Feb 1998 02:38:02 +0100 X-Lotus-Fromdomain: PH@N1 To: CHEMISTRY@www.ccl.net Message-Id: <492565A9.0007D545.00@nts1.novartis.com> Date: Thu, 12 Feb 1998 10:31:22 +0900 Subject: Thanks : Gaussian94 checkpoint file Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear all, Thanks a lot to all who responed to my question. My question was >>Q : Is it possible for G94 to perform a following type of job? >> >> 1. Read in a checkpoint file(geometry,force constant etc.) >> 2. Perform some calculation >> 3. Save information about the calculation in a separate checkpoint file Thanks to you all, I was successful in running a Gaussian job using a scripit like the following. ------------------------ test.run ------------------------------- #! /bin/csh # setenv g94root /home/Gaussian source $g94root/g94/bsd/g94.login setenv GAUSS_SCRDIR ./ cp previous.chk previous.chk.save $g94root/g94/g94 < file2.com > file2.log $g94root/g94/formchk previous.chk current.fchk mv previous.chk current.chk mv previous.chk.save previous.chk ------------------------ test.com -------------------------------- $ RunGauss %Chk=previous.chk # HF/6-31G FOpt=readfc SCF=Direct Geom=check Freq This is a comment line 0 1 ------------------------------------------------------------------- With best regards, Takanori Kanazawa *************************************************************** Takanori Kanazawa, Ph.D. E-mail : takanori.kanazawa@pharma.novartis.com Phone : +81-797-74-2597 FAX : +81-797-74-2598 Takarazuka Research Institute / CAMM Novartis Pharma K.K. 10-66 Miyuki-cho, Takarazuka, Hyogo 665 JAPAN ***************************************************************