From hutschka@quantix.u-strasbg.fr Thu Apr 18 03:47:55 1996 Received: from quantix.u-strasbg.fr for hutschka@quantix.u-strasbg.fr by www.ccl.net (8.7.1/950822.1) id DAA29450; Thu, 18 Apr 1996 03:31:30 -0400 (EDT) From: Received: by quantix.u-strasbg.fr (AIX 3.2/UCB 5.64/4.03) id AA27513; Thu, 18 Apr 1996 09:31:33 +0200 Date: Thu, 18 Apr 1996 09:31:33 +0200 Message-Id: <9604180731.AA27513@quantix.u-strasbg.fr> To: CHEMISTRY@www.ccl.net Subject: SUMMARY : G92 ECP INPUT Hello, Yesterday I posted a question to the list. Here is my original question : I have a simple question: I'm using g92 and I use a pseudopotential that I put in my input file (PSEUDO=CARDS) The problem is that I've got 55 atoms and the first line in the pseudo input card is not long enough to write the numbers (7 and 9) used to specify which atom is described with the pseudo. Does anybody knows how to do this ?? Thanks . Bellow are the answers : FROM : Wu Jian-Hui E-mail:wujih@essex.ac.uk Hi, about the ECP in gaussian92 input file, if the first line is not enough for you to specify all the atoms in the molecule, you can just carry on to next line as shown by the following input file (that is one of my calc.) 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 CoLP 2 10 D component 3 1 434.1076104 -10.000 2 78.8402758 -66.7240276 2 19.6037749 -11.7192243 S-D projection 4 0 151.2307582 3.0000 1 169.6790026 20.1553110 2 64.9909423 413.3762244 2 12.5076287 133.8727705 P-D projection 4 0 92.7319924 5.0000 1 121.1910183 6.1892353 2 48.6265909 326.3215919 2 11.9966971 73.8788970 ******************************************************************** FROM Lars Hemmingssen E-Mail:teolas@garm.teokem.lu.se I ran into the same problem about a year ago, and as far as I remember, you can just write the 7 9 7 7..... as two lines. Gaussian will figure it out itself. I just had a look at one of my old input files (for Gaussian92), and as far as I can see, the first line can contain at least 30 numbers. good luck, yours Lars Hemmingsen ******************************************************************** FROM Douglas J. Fox (Gaussian Technical Support) E-Mail:help@gaussian.com Dr. Hutschka, You can split the list of ECP specifiers over two lines. The code reads in free format until it finds an entry for each atom. It reads at most 80 characters per line so splitting this list in half should do it. ******************************************************************** FROM Hidetsugu Tanaka E-Mail:tanaka@mipec.co.jp l301.exe reads these data in free format. So, you can divide these data to any number of lines as, 7 7 9 9 9 9 9 9 9 9 9 9 9 9 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 As you know, these data mean that 1st, 2nd, 15th & 16th atoms are replaced to ECP. ******************************************************************* So I splitted my list in two lines and there is no problem anymore. I want to thank all those who answered. HUTSCHKA Francois Laboratory of Quantum Chemistry STRASBOURG FRANCE E-Mail:hutschka@quantix.u-strasbg.fr From kotelyan@che.udel.edu Thu Apr 18 07:47:23 1996 Received: from che.udel.edu for kotelyan@che.udel.edu by www.ccl.net (8.7.1/950822.1) id HAA01369; Thu, 18 Apr 1996 07:44:56 -0400 (EDT) Received: by che.udel.edu (AIX 3.2/UCB 5.64/4.03) id AA44215; Thu, 18 Apr 1996 07:44:57 -0400 Date: Thu, 18 Apr 1996 07:40:50 +22305133 (EDT) From: Michael Kotelyanskii Subject: Re: CCL:winemu Cc: chemistry@www.ccl.net In-Reply-To: <199604171812.OAA19197@lauca.usach.cl> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sorry for the trouble, I understand, that this question may be not relevant for this list, but As soon as LINUX software questions appear here, Does anybody know about a place where to get the source code (or recently compiled LINUX version) of xmgr - very useful plotting and data analysis tool for X. I have one, but I downloaded compiled version but is not stable. It crashes giving Segmentation fault. Looks like it has problems openning new windows sometimes. Please reply to me directly, I'll summarize if there will be any interest. Mike Michael Kotelyanskii PhD Department of Chemical Engineering University of Delaware kotelyan@che.udel.edu Newark DE 19716 From craig@occam.gh.wits.ac.za Thu Apr 18 08:47:22 1996 Received: from occam.gh.wits.ac.za for craig@occam.gh.wits.ac.za by www.ccl.net (8.7.1/950822.1) id IAA01995; Thu, 18 Apr 1996 08:41:48 -0400 (EDT) Received: (from craig@localhost) by occam.gh.wits.ac.za (8.6.12/8.6.9) id OAA17070; Thu, 18 Apr 1996 14:38:50 +0200 Date: Thu, 18 Apr 1996 14:38:50 +0200 (GMT+0200) From: Craig Taverner X-Sender: craig@occam.gh.wits.ac.za To: Fdo Danilo Gonzalez Nilo cc: chemistry@www.ccl.net Subject: Re: CCL:winemu In-Reply-To: <199604171812.OAA19197@lauca.usach.cl> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > Anybody have any free emulator of windows 3.x for LINUX (eg. > winemu, etc) Both the WINE and the DOSEMU projects are claiming pretty good success with win3.1 emulation. Normally information (and I think installation files) are available in the contrib directory of the linux distribution (at least I remember seeing it with slackware). DOSEMU is definitely there, and I think WINE is too. Cheers, Craig "Imagine if every Thursday your shoes exploded if you tied them the usual way. This happens to us all the time with computers, and nobody thinks of complaining." -- Jeff Raskin, interviewed in Doctor Dobb's Journal Craig Taverner Structural Chemistry, University of the Witwatersrand, South Africa tel: +27-11-716-2290 fax: +27-11-716-3826 email: craig@hobbes.gh.wits.ac.za www: http://www.gh.wits.ac.za/craig From ina@chemie.fu-berlin.de Thu Apr 18 10:47:23 1996 Received: from silver.chemie.fu-berlin.de for ina@chemie.fu-berlin.de by www.ccl.net (8.7.1/950822.1) id KAA03737; Thu, 18 Apr 1996 10:39:42 -0400 (EDT) Received: by silver.chemie.fu-berlin.de (1.39.111.2/16.2) id AA038688357; Thu, 18 Apr 1996 16:39:17 +0200 Date: Thu, 18 Apr 1996 16:39:17 +0200 (METDST) From: Ina Hahndorf To: chemistry@www.ccl.net Subject: basis sets for anions Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hello, I'm looking for basis sets that are made specially for the ab initio calculation of molecular anions( consisting of F, Cl, C, N, H, O), but that fit for the calculation of the neutral species of this molecules sa well. These basis sets should fit with gaussian 92, I already know the address of the gaussian basis sets in the www (www.emsl.nl.gov:2080/forms/basisform.html), but I don't know all their specifications. thank you bye ina Ina Hahndorf Freie Universitaet Berlin E-mail: ina@chemie.fu-berlin.de From trunec@elanor.sci.muni.cz Thu Apr 18 10:56:22 1996 Received: from aragorn.ics.muni.cz for trunec@elanor.sci.muni.cz by www.ccl.net (8.7.1/950822.1) id KAA03750; Thu, 18 Apr 1996 10:46:18 -0400 (EDT) Received: from elanor.sci.muni.cz by aragorn.ics.muni.cz with SMTP id AA11862 (5.67a8/IDA-1.4.4 for ); Thu, 18 Apr 1996 16:44:31 +0200 Received: from [147.251.76.16] (casiopeia.physics.muni.cz [147.251.76.16]) by elanor.sci.muni.cz (8.7.5/8.7.1) with SMTP id QAA07869 for ; Thu, 18 Apr 1996 16:44:52 +0200 (MET DST) From: "David Trunec" Date: Thu, 18 Apr 96 16:46:12 CST Message-Id: <191.trunec@elanor.sci.muni.cz_POPMail/PC_3.2.2> X-Popmail-Charset: English To: chemistry@www.ccl.net Subject: relaxed energy scan with MP4 in G94 Dear CCL'ers, I would like to calculate relaxed energy scan (potential energy curves) for some bonds in small molecules, for example for C-Cl bond in CH_3 Cl or for C-Br bond in CCl_3 Br, using G94. Some from you wrote me how to do such relaxed energy scan. Following job can do it for SF_6 #p ump2/6-31g* opt=addredundant sf6 calculation 0 1 s1 f1 s1 2.7 f2 s1 1.595 f1 90.0 f3 s1 1.595 f1 90.0 f2 90.0 f4 s1 1.595 f1 90.0 f2 180.0 f5 s1 1.595 f1 90.0 f2 -90.0 f6 s1 1.595 f2 90.0 f1 180.0 1 2 1.2 s 30 0.05 This job scans the distance between s1 and f1 from 1.2 30 steps by 0.05. But if I want to use UMP4 instead UMP2, it does not work again. Could you, please, write me how to do relaxed energy scan with MP4 ? What other options should I use ? In the guide to Gaussian it is proposed to use GUESS=(ALWAYS,MIX) option. What other options are necessary at the calculation of such relaxed energy scans ? Thanks, David Dr. David Trunec Dep. of Physical Electronics Faculty of Science Masaryk University Kotlarska 2 611 37 Brno Czech Republic E-mail trunec@sci.muni.cz Fax: +42-5-41211214 Tel: +42-5-41129430 From dsmith@debye.dasgroup.com Thu Apr 18 15:47:28 1996 Received: from cool95.third-wave.com for dsmith@debye.dasgroup.com by www.ccl.net (8.7.1/950822.1) id PAA08419; Thu, 18 Apr 1996 15:46:26 -0400 (EDT) Received: from mailer ([206.31.47.69]) by cool95.third-wave.com (Netscape Mail Server v1.1) with SMTP id AAA39 for ; Thu, 18 Apr 1996 02:45:47 +0000 X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: dsmith@debye.dasgroup.com (Doug Smith) Subject: COSMO for hexane? Date: Thu, 18 Apr 1996 02:45:47 +0000 Message-ID: <19960418024546697.AAA39@mailer> Does anyone have any experience, knowledge, stories, or warnings about using the COSMO method in MOPAC93 to simulate a linear hydrocarbon solvent such as n-hexane? I understand that the preferred method is more likely the SM4 model of Cramer and Truhlar, but I don't have AMSOL in hand. Doug -- Dr. Douglas A. Smith, President and CEO | voice: (814) 262-9091 The DASGroup, Inc. | fax: (814) 262-9337 325 Beaver Court | email: dsmith@dasgroup.com Johnstown, PA 15905-1801 | Contract R&D specialists in computational chemistry, process modeling, synthesis and design of novel compounds for chemistry, materials science, and biotechnology. From hou@agouron.com Thu Apr 18 18:47:28 1996 Received: from agouron.com for hou@agouron.com by www.ccl.net (8.7.1/950822.1) id SAA09497; Thu, 18 Apr 1996 18:16:38 -0400 (EDT) Received: from horton by agouron.com via ESMTP (950911.SGI.8.6.12.PATCH825/930901.SGI) for <@agouron.com:CHEMISTRY@www.ccl.net> id PAA18483; Thu, 18 Apr 1996 15:16:26 -0700 Received: by horton (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@www.ccl.net id PAA11319; Thu, 18 Apr 1996 15:16:48 -0700 Date: Thu, 18 Apr 1996 15:16:48 -0700 From: hou@agouron.com (Xinjun Hou) Message-Id: <199604182216.PAA11319@horton> To: CHEMISTRY@www.ccl.net Subject: Copyright question Dear netters, I am studying a system using a table of molecules published in a journal. I know that I need to get permission from copyright owner in order to "USE" the table in the format it is publshed. But what is the scope of "USE"? Does it include showing the table (2D structures) in a conference presentation? What about in a poster session? If I redraw all structures and put them in a difference table format, do I still have to obtain permission? Of course, original author(s) will be referred properly in all cases I will post a summary if there are enough interests. Thanks Xinjun C Xinjun J. Hou (hou@agouron.com) Agouron Pharmaceuticals, Inc. C10110000110100101101110011010100111010101101110010010000110111101110101