From owner-chemistry@ccl.net Thu Feb 1 00:24:08 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id AAA20947; Thu, 1 Feb 1996 00:23:41 -0500 Received: from wyrm.cc.uow.edu.au for Renate_Griffith@uow.edu.au by bedrock.ccl.net (8.7.1/950822.1) id AAA19186; Thu, 1 Feb 1996 00:23:39 -0500 (EST) Received: from uow.edu.au (ms-gw.uow.edu.au [130.130.68.33]) by wyrm.cc.uow.edu.au (8.7.1/8.6.11) with SMTP id QAA12021 for ; Thu, 1 Feb 1996 16:23:27 +1100 (EST) Message-ID: Date: 1 Feb 1996 16:31:49 +1000 From: "Renate Griffith" Subject: force field changes To: "COMPUTATIONAL CHEMISTRY LIST" X-Mailer: Mail*Link SMTP-MS 3.0.2 Hi there, can anybody out there tell me, whether it is possible to add an extra term to the force fields in BIOSYM software (say, the CFF91 FF)? I would like to include a special interaction in the force field and would parametrize the term myself using ab initio MO calculations. Thanks Renate From fred@org.chem.uva.nl Thu Feb 1 04:39:12 1996 Received: from org.chem.uva.nl for fred@org.chem.uva.nl by www.ccl.net (8.6.10/950822.1) id EAA22995; Thu, 1 Feb 1996 04:25:53 -0500 Received: from [145.18.130.43] (fbd016.chem.uva.nl [145.18.130.43]) by org.chem.uva.nl (8.6.12/8.6.12) with SMTP id KAA15781 for ; Thu, 1 Feb 1996 10:18:59 +0100 Date: Thu, 1 Feb 1996 10:18:59 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: fred@org.chem.uva.nl (Fred Brouwer) Subject: MOPAC93R2 on SGI Compilation of MOPAC93 Release 2 (obtained from QCPE) on a Silicon Graphics Indigo2 (R4400/200; Irix 5.3; fortran 4.0.2) gives me executables which (depending on the compiler options) produce SCF convergence failures, wrong numbers or core dumps. Is this a known problem ? Is there a solution ? Fred ================================================== dr. A.M. Brouwer Amsterdam Institute of Molecular Studies University of Amsterdam Laboratory of Organic Chemistry Nieuwe Achtergracht 129 1018 WS AMSTERDAM, The Netherlands tel. 31 20 5255491 fax 31 20 5255670 ================================================== From wallenborn@phys.chem.ethz.ch Thu Feb 1 04:51:41 1996 Received: from bernina.ethz.ch for wallenborn@phys.chem.ethz.ch by www.ccl.net (8.6.10/950822.1) id EAA22959; Thu, 1 Feb 1996 04:25:07 -0500 Received: from helios (actually helios-chem.ethz.ch) by bernina.ethz.ch with SMTP inbound; Thu, 1 Feb 1996 10:24:51 +0100 Message-Id: <9602010924.AA23910@helios> Received: from jetson by helios.ethz.ch id AA23910; Thu, 1 Feb 1996 10:24:48 +0100 Date: Thu, 01 Feb 96 10:24:49 0100 Sender: wall@phys.chem.ethz.ch From: Ernst Wallenborn Organization: ETH Zuerich X-Mailer: Mozilla 1.12 (X11; I; SunOS 5.4 sun4m) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: [Q] MOPAC 93 POLAR problems X-Url: http://www.ccl.net/ccl/welcome.html#3 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Hi there, I'm trying to calculate molecular polarizabilities of medium sized organic molecules with MOPAC 93. Typically an input deck would look like that: am1 polar foo bar H 0.00000 0 0.00000 0 2.48400 0 C 0.00000 0 0.00000 0 1.39800 0 [...] This works as long as i restrict the calculation to ground states even with keywords like CISD. However as soon as i specify ROOT=n (even with n==1) or EXCITED the calculation fails, giving NaNs for all of the polarizabilities, for example with am1 polar(e=0) cisd c.i.=4 root=1 singlet In MOPAC 6 polarizabilities used to be available for all states and methods. Am i doing something wrong or just something i'm not supposed to do anyway? -- -ernst wallenborn. i'm not a bug. i'm an undocumented feature. From ffgago@alcala.es Thu Feb 1 06:24:13 1996 Received: from amadis for ffgago@alcala.es by www.ccl.net (8.6.10/950822.1) id GAA23932; Thu, 1 Feb 1996 06:21:53 -0500 X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Thu, 1 Feb 1996 12:23:41 UTC+0200 Date: Thu, 1 Feb 1996 12:23:41 UTC+0200 X400-Originator: ffgago@alcala.es X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-MTS-Identifier: [/PRMD=iris/ADMD=mensatex/C=es/;<1406*/S=ffgago/O=alcala/PRMD=ir] Content-Identifier: 1406 From: "Dr. Federico Gago" To: CHEMISTRY@www.ccl.net (confirm) Message-ID: <1406*/S=ffgago/O=alcala/PRMD=iris/ADMD=mensatex/C=es/@MHS> Subject: trying to run MOPAC7 ... Return-Receipt-To: "Dr. Federico Gago" MIME-Version: 1.0 (Generated by Ean X.400 to MIME gateway) ----------------------------- Start of body part 1 Dear Netters: I recently brought the source code for MOPAC7 from www.ccl.net and compiled it on a SG IRIS, apparently without any problems. I modified slightly the shell script provided in order to run the program and everything seemed to be going well. But alas, on execution I get this error message: startwrt: attempt to write to a readonly file apparent state: unit 5 named last format: (A80) lately writing sequential formatted external IO Apart from the obvious reason of not having write permission in this directory, which is not the case, has any of you experienced the same problem and solved it? I would be grateful to know of any of you who is successfully using this program on this type of platform. Many thanks to those of you who are interested in this little problem. Cheers Federico Gago ----------------------------- Start of body part 2 ------------------------------------------------- | Dr. Federico Gago | | Departamento de Fisiologia y Farmacologia | | Campus Universitario | | E-28871 Alcala de Henares, Madrid (SPAIN) | | Phone: +34-1-8854514 / FAX: +34-1-8854591 | | Internet: ffgago@alcala.es | ------------------------------------------------- ----------------------------- End of body part 2 From Ch.Etzlstorfer@alijku06.edvz.uni-linz.ac.at Thu Feb 1 08:09:14 1996 Received: from alijku06.edvz.uni-linz.ac.at for Ch.Etzlstorfer@alijku06.edvz.uni-linz.ac.at by www.ccl.net (8.6.10/950822.1) id IAA25149; Thu, 1 Feb 1996 08:01:44 -0500 Received: from [140.78.98.16] (etzlch.chemie.uni-linz.ac.at) by alijku06.edvz.uni-linz.ac.at with SMTP id AA24874 (5.65c/IDA-1.4.4 for ); Thu, 1 Feb 1996 14:01:24 +0100 Date: Thu, 1 Feb 1996 14:01:24 +0100 X-Sender: k360770@pop.uni-linz.ac.at Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Ch.Etzlstorfer@jk.uni-linz.ac.at (Christoph Etzlstorfer) Subject: Gaussian94 Dear netters Can anybody tell my where I can get Gaussian94? ################################################################### Dr. Christoph Etzlstorfer University of Linz Phone: *43-732-2468-750 A-4040 Linz Fax: *43-732-2468-747 Austria E-mail: Ch.Etzlstorfer@jk.uni-linz.ac.at ################################################################### From owner-chemistry@ccl.net Thu Feb 1 08:24:14 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA25364; Thu, 1 Feb 1996 08:21:22 -0500 Received: from earn.cvut.cz for strajbl@silicon.karlov.mff.cuni.cz by bedrock.ccl.net (8.7.1/950822.1) id IAA21652; Thu, 1 Feb 1996 08:21:15 -0500 (EST) Received: from ns.karlov.mff.cuni.cz by earn.cvut.cz (IBM VM SMTP V2R1) with TCP; Thu, 01 Feb 96 14:22:20 MET Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa29787; 1 Feb 96 14:19 MEZ Received: by silicon.karlov.mff.cuni.cz (931110.SGI/930416.SGI) for @NS.KARLOV.MFF.CUNI.CZ:CHEMISTRY@ccl.net id AA12074; Thu, 1 Feb 96 11:40:54 -0800 Date: Thu, 1 Feb 96 11:40:54 -0800 From: Marek Strajbl Message-Id: <9602011940.AA12074@silicon.karlov.mff.cuni.cz> To: CHEMISTRY@ccl.net Subject: postassium, g94 Dears I am trying to do some calculation on potassium compound. I am doing it at HF/6-31G* level and I augmented the 6-31G* basis with Wachter's basis set for K plus one polarization function (read in by keyword EXTRABASIS). I got following error message: Unable to normalize a contracted basis function. Error termination via Lnk1e in /usr/packages/g94/l301.exe. Can anyone give some explanation and hints how to fix this. Best regards Marek -------------------------- Marek Strajbl Institute of Physics of Charles University, Prague, CZ e-mail: -------------------------- Wachter's basis set for K: Centers: 17 S 6 1.00 Exponent= 150591.000000000 Coefficients= 3.217052000 Exponent= 22629.600000000 Coefficients= 5.972733000 Exponent= 5223.160000000 Coefficients= 10.093725000 Exponent= 1498.060000000 Coefficients= 15.757455000 Exponent= 495.165000000 Coefficients= 21.631892000 Exponent= 180.792000000 Coefficients= 23.838786000 S 2 1.00 Exponent= 71.194000000 Coefficients= 11.508461000 Exponent= 29.372300000 Coefficients= 3.356739000 S 1 1.00 Exponent= 8.688630000 Coefficients= 3.606813000 S 1 1.00 Exponent= 3.463820000 Coefficients= 1.809575000 S 1 1.00 Exponent= 0.811307000 Coefficients= 0.609255000 S 1 1.00 Exponent= 0.312555000 Coefficients= 0.297924000 S 1 1.00 Exponent= 0.035668000 Coefficients= 0.058495000 S 1 1.00 Exponent= 0.016517000 Coefficients= 0.032837000 P 3 1.00 Exponent= 867.259000000 Coefficients= 155.307648000 Exponent= 205.254000000 Coefficients= 205.974450000 Exponent= 65.821400000 Coefficients= 229.175803000 P 3 1.00 Exponent= 24.574200000 Coefficients= 21.185062000 Exponent= 9.877040000 Coefficients= 11.634505000 Exponent= 4.116930000 Coefficients= 3.184294000 P 1 1.00 Exponent= 1.556530000 Coefficients= 2.478203000 P 2 1.00 Exponent= 0.614068000 Coefficients= 0.523446000 Exponent= 0.228735000 Coefficients= 0.087744000 (added polarization function:) D 1 1.00 Exponent= 0.100000000 Coefficients= 0.029269000 **** From amasunov@shiva.hunter.cuny.edu Thu Feb 1 17:24:21 1996 Received: from shiva.hunter.cuny.edu for amasunov@shiva.hunter.cuny.edu by www.ccl.net (8.6.10/950822.1) id RAA04831; Thu, 1 Feb 1996 17:15:22 -0500 Received: (from amasunov@localhost) by shiva.hunter.cuny.edu (8.6.12/george) id RAA08658; Thu, 1 Feb 1996 17:16:14 -0500 Date: Thu, 1 Feb 1996 17:16:14 -0500 From: Artem Masunov Message-Id: <199602012216.RAA08658@shiva.hunter.cuny.edu> X-within-URL: gopher://www.ccl.net:73/0R48543-50823-/archived-messages/96/01/30 To: chemistry@www.ccl.net Subject: 30 From owner-chemistry@ccl.net Tue Jan 30 12:23:41 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA17672; Tue, 30 Jan 1996 12:08:53 -0500 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by bedrock.ccl.net (8.7.1/950822.1) id MAA15968; Tue, 30 Jan 1996 12:08 :49 -0500 (EST) Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id M AA12100; Tue, 30 Jan 1996 12:08:26 -0500 (EST) Date: Tue, 30 Jan 1996 12:08:24 -0500 (EST) From: Peking To: Mathias Brock cc: chemistry@ccl.net, Mathias Brock Subject: Re: CCL:orbital density viewers In-Reply-To: <9601261349.AA25115@ocserv.chemie.uni-hamburg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Spartan can do this xiaopeng ======================================================= Chemistry Graduate student 215-2047149(office) 215-5357188(home) xiaopeng@astro.ocis.temple.edu ====================================================== On Fri, 26 Jan 1996, Mathias Brock wrote: > Hallo netters, > > I investigated the document about MO visualizers and found a lack > of electronic structure viewers. Most often just the molecular > structures were visualized. > The few suitable programs were used on specific hardware platforms > thus PC's-based programs were scarce. > In connection to MS-Windows-based text-processing I'm looking > for a program generating electronic density graphics from G9x-output. > It shall be great to have isosurfaces for planes through a molecules. > Anybody, who has found or writen programs doing this, should be free to mail > me about their experience. I'll summaries on the net. > > Mathias Brock > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > . From amasunov@shiva.Hunter.CUNY.EDU Thu Feb 1 18:24:22 1996 Received: from hcrelay.hunter.cuny.edu for amasunov@shiva.Hunter.CUNY.EDU by www.ccl.net (8.6.10/950822.1) id SAA06064; Thu, 1 Feb 1996 18:12:20 -0500 Received: from shiva.hunter.cuny.edu (amasunov@shiva.hunter.cuny.edu [146.95.128.96]) by hcrelay.hunter.cuny.edu (8.6.12/george0995) with SMTP id SAA16909; Thu, 1 Feb 1996 18:16:36 -0500 Date: Thu, 1 Feb 1996 18:13:06 -0500 (EST) From: Artem Masunov To: Computational Chemistry List cc: Artem Masunov Subject: RE: orbital density Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I am sorry for previous misposting. I meant to post: To: brock@chemie.uni-hamburg.de Subject: orbital density Dear Mathias, Spartan does not read Gaussian94 output or checkpoint files. >From my experience MolDen is the best. Source and executables for various platforms are available from author: http://www.caos.kun.nl/~schaft/molden/molden.html Regards, Artem Masunov - amasunov@shiva.hunter.cuny.edu From owner-chemistry@ccl.net Thu Feb 1 19:54:22 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id TAA07330; Thu, 1 Feb 1996 19:52:20 -0500 Received: from europe.std.com for jle@world.std.com by bedrock.ccl.net (8.7.1/950822.1) id TAA00521; Thu, 1 Feb 1996 19:51:16 -0500 (EST) Received: from world.std.com by europe.std.com (8.6.12/Spike-8-1.0) id TAA10156; Thu, 1 Feb 1996 19:51:15 -0500 Received: by world.std.com (5.65c/Spike-2.0) id AA28915; Thu, 1 Feb 1996 19:49:54 -0500 Date: Thu, 1 Feb 1996 19:49:54 -0500 From: jle@world.std.com (Joe M Leonard) Message-Id: <199602020049.AA28915@world.std.com> To: chemistry@ccl.net Subject: re: orbital density From jle Thu Feb 1 19:49:19 1996 Return-Path: Received: by world.std.com (5.65c/Spike-2.0) id AA28613; Thu, 1 Feb 1996 19:49:19 -0500 Date: Thu, 1 Feb 1996 19:49:19 -0500 From: jle (Joe M Leonard) Message-Id: <199602020049.AA28613@world.std.com> To: ccl.net Subject: re: orbital density Folks, Recently, Artem Masunov (amasunov@shiva.hunter.cuny.edu) said: "Spartan does not read Gaussian94 output or checkpoint files." This is literally true, as Spartan post-processes G9x binary checkpoint files into files it can read. I'm sure many programs do this, usually using the Gaussian-supplied utility Formchk to translate the binary (internal) to readable format. Sorry for the post, but felt the "correction" was important... Joe Leonard jle@world.std.com From Xiaoming.Zheng@unsw.EDU.AU Thu Feb 1 21:09:23 1996 Received: from sam.comms.unsw.EDU.AU for Xiaoming.Zheng@unsw.EDU.AU by www.ccl.net (8.6.10/950822.1) id VAA07973; Thu, 1 Feb 1996 21:00:59 -0500 Received: from smtp.unsw.edu.au ([149.171.76.148]) by sam.comms.unsw.EDU.AU (8.6.9/8.6.9.kenso-central) with SMTP id NAA10940 for ; Fri, 2 Feb 1996 13:02:12 +1100 Date: Fri, 2 Feb 1996 13:02:12 +1100 Message-Id: <199602020202.NAA10940@sam.comms.unsw.EDU.AU> X-Sender: m0000256@pop3.unsw.edu.au X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Xiaoming Zheng Subject: MS-Window acts as Unix X-terminal Hello, everyone: Can anyone tell me how to make a MS-Window on pc to act as a Unix X-terminal? Many thanks! Xiaoming Zheng, Ph.D. Medical Physicist Department of Nuclear Medicine Phone: 61-2-382-2259 (o) The Prince of Wales Hospital 61-2-358-1359 (h) High Street Fax: 61-2-382-2235 (o) Randwick, NSW 2031 AUSTRALIA. E-mail: Xiaoming.Zheng@unsw.EDU.AU From zain@kimia.um.edu.my Thu Feb 1 23:24:26 1996 Received: from kimia.um.edu.my for zain@kimia.um.edu.my by www.ccl.net (8.6.10/950822.1) id XAA09370; Thu, 1 Feb 1996 23:18:06 -0500 Received: by kimia.kimia.um.edu.my (5.x/SMI-SVR4) id AA16129; Fri, 2 Feb 1996 12:14:34 +0800 Date: Fri, 2 Feb 1996 12:14:33 +0800 (MYT) From: Sharifuddin Mohd Zain To: Xiaoming Zheng Cc: chemistry@www.ccl.net Subject: Re: CCL:MS-Window acts as Unix X-terminal In-Reply-To: <199602020202.NAA10940@sam.comms.unsw.EDU.AU> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There are a number of ways to do so... you can use hummingbird eXceed or if you are connected to a sun server, solarnet pcx works well.. better still, if you intend to display a modelling program on your pc, running from a unix machine, change to linux!..it works wonders here.. smz ................................................................................ Sharifuddin Mohd Zain Jabatan Kimia, University Malaya. On Fri, 2 Feb 1996, Xiaoming Zheng wrote: > Hello, everyone: > > Can anyone tell me how to make a MS-Window on pc > to act as a Unix X-terminal? > > Many thanks! > > Xiaoming Zheng, Ph.D. Medical Physicist > Department of Nuclear Medicine Phone: 61-2-382-2259 (o) > The Prince of Wales Hospital 61-2-358-1359 (h) > High Street Fax: 61-2-382-2235 (o) > Randwick, NSW 2031 > AUSTRALIA. E-mail: Xiaoming.Zheng@unsw.EDU.AU > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: Xiaoming.Zheng@unsw.EDU.AU > -- Original Sender From: Address: Xiaoming.Zheng@unsw.EDU.AU > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > >