From kostd@bgumail.bgu.ac.il Tue Jun 14 02:25:52 1994 Received: from bgumail.bgu.ac.il for kostd@bgumail.bgu.ac.il by www.ccl.net (8.6.4/930601.1506) id BAA18608; Tue, 14 Jun 1994 01:57:53 -0400 Received: by bgumail.bgu.ac.il (5.65/DEC-Ultrix/4.3) id AA20090; Tue, 14 Jun 1994 08:54:39 +0300 Date: Tue, 14 Jun 1994 08:45:50 +0300 (IDT) From: Daniel Kost Subject: Re: CCL:1 negative force constant & 2 negative frequencies To: Irene Newhouse Cc: chemistry@ccl.net In-Reply-To: <9406131829.AA02635@mallard.duc.auburn.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters, I would like to ask a somewhat related question. I hope it is not too trivial: I am optimizing simple molecules using G-90 at the 6-31G** level. They optimize to completion, but result in one negative vibrational frequency. I lowered the symmetry to C1, reoptimized (FOPT), and still get one imaginary vibration! Now to the best of my understanding, at C1 symmetry there must be a minimum energy point, and I just don't understand why the program fails to locate it. Can anyone suggest a method how to force the program to go in the right direction (i.e., towards a true minimum)? Thanks, Daniel Kost kostd@bgumail.bgu.ac.il From toukie@zui.unizh.ch Tue Jun 14 04:25:53 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.4/930601.1506) id DAA19413; Tue, 14 Jun 1994 03:43:56 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA17851; Tue, 14 Jun 94 09:43:55 +0200 X-Nupop-Charset: British Date: Tue, 14 Jun 1994 08:40:51 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <31279.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Reader/manipulator for SYBYL contour files (.CNT) Dear colleagues; Does anyone know of a (Windows-based) SYBYL contour file reader that is downloadable from a public FTP source, preferably a reader which would also allow me to manipulate (i.e., rotate or otherwise move) the resulting graphics? Is so, please send details to me DIRECTLY at toukie@zui.unizh.ch Thanks to all respondents for your help. Yours sincerely, S. Shapiro Abt. fuer orale Mikrobiol. allg. Immunol. Zahnaerztl. Inst. der Univ. ZH Plattenstr. 11 Postfach CH-8028 Zuerich Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... +1) 261'56'83 From oesterei@hrz.ba-freiberg.de Tue Jun 14 06:26:01 1994 Received: from orion.hrz.ba-freiberg.de for oesterei@hrz.ba-freiberg.de by www.ccl.net (8.6.4/930601.1506) id GAA20232; Tue, 14 Jun 1994 06:20:32 -0400 Message-Id: <199406141020.GAA20232@www.ccl.net> Received: by orion.hrz.ba-freiberg.de (16.6/15.6) id AA10371; Tue, 14 Jun 94 12:18:13 +0200 From: Ralf Oestereich Subject: Documentation for "CACAO" wanted To: chemistry@ccl.net (Computer Chemistry List) Date: Tue, 14 Jun 94 12:18:12 MESZ Mailer: Elm [revision: 66.25] We are looking for a documentation of CACAO, the semiempirical calculation programm that was published in the J. Chem. Edu. a few years ago. B.t.w., what is the latest version, and where may we get it? Ralf (oesterei@orion.hrz.ba-freiberg.de) From muguet@poly.polytechnique.fr Tue Jun 14 06:47:33 1994 Received: from polytechnique.polytechnique.fr for muguet@poly.polytechnique.fr by www.ccl.net (8.6.4/930601.1506) id FAA20062; Tue, 14 Jun 1994 05:55:15 -0400 Received: from poly.polytechnique.fr ([3ZN6cZS3lPjho2WBdn2fhKu744nSjDEH]@poly.polytechnique.fr [192.48.98.1]) by polytechnique.polytechnique.fr (8.6.9/8.6.9) with ESMTP id MAA14467 for ; Tue, 14 Jun 1994 12:05:46 +0200 Received: (from muguet@localhost) by poly.polytechnique.fr (8.6.9/8.6.6) id LAA05445 for CHEMISTRY@ccl.net; Tue, 14 Jun 1994 11:57:58 +0200 Date: Tue, 14 Jun 1994 11:57:58 +0200 From: muguet francis Message-Id: <199406140957.LAA05445@poly.polytechnique.fr> To: CHEMISTRY@ccl.net Subject: Re:1neg-eignvlMinima Dear Netters, There have been 2 inquiries about local "minimum" geometries with 1 neg. eigenvalue Hessian, even if the geom. was lowered to C1. My suggestion and my experience is that it is not enough to lower the point group, if you start with a higher symmetry geometry. The gradient will stay, de facto, symmetric, while starting from a symmetric saddle point geometry. What you need is to DISTORT ** enough ** your starting geometry so that it did not feature any hidden geometry. Hope this help Francis Francis F. Muguet Ph.D LOA Ecole Polytechnique - ENSTA FRANCE From chp1aa@surrey.ac.uk Tue Jun 14 07:03:37 1994 Received: from mail-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.4/930601.1506) id GAA20191; Tue, 14 Jun 1994 06:11:21 -0400 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP using (PP) id <27601-0@mail-server.surrey.ac.uk>; Tue, 14 Jun 1994 11:11:02 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA04812; Tue, 14 Jun 1994 11:11:01 +0100 From: Mr Andrew D Allen Message-Id: <9406141011.AA04812@central.surrey.ac.uk> Subject: F77 Compilers To: chemistry@ccl.net Date: Tue, 14 Jun 94 11:11:01 BST Mailer: Elm [revision: 70.85] Is there a public domain f77 compiler available under UNIX systems? We don't want to spend Mega bucks getting a compiler as we only want to compile one program!!! Any help much appreciated. Andy. -- ############################################################################### Structural and Computation Chemistry Group_________chp1aa@uk.ac.surrey - JANET. Department of Chemistry____________________________phone_______+44(483)-259591. University of Surrey_______________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK_____________________ftp____________131.227.110.2 ############################################################################### From kostd@bgumail.bgu.ac.il Tue Jun 14 07:26:02 1994 Received: from bgumail.bgu.ac.il for kostd@bgumail.bgu.ac.il by www.ccl.net (8.6.4/930601.1506) id HAA20644; Tue, 14 Jun 1994 07:24:07 -0400 Received: by bgumail.bgu.ac.il (5.65/DEC-Ultrix/4.3) id AA08517; Tue, 14 Jun 1994 14:21:12 +0300 Date: Tue, 14 Jun 1994 14:18:30 +0300 (IDT) From: Daniel Kost Subject: References for QC programs To: Chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII A friend has asked me to post this question: (a) How does one refernce Byron Lengsfield's program for electronic structure: MESA (b)How does one refernce CIRRUS software? Thanks for your help, D. Kost From KIRALJ@olimp.irb.hr Tue Jun 14 10:28:37 1994 Received: from olimp.irb.hr for KIRALJ@olimp.irb.hr by www.ccl.net (8.6.4/930601.1506) id JAA23162; Tue, 14 Jun 1994 09:35:23 -0400 Received: from olimp.irb.hr by olimp.irb.hr (MX V4.0-1 VAX) with SMTP; Tue, 14 Jun 1994 15:34:23 MET-DST Date: Tue, 14 Jun 1994 15:34:21 +0200 (IST) From: RUDOLF KIRALJ Subject: calculation of pK of some IAA derivatives To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters, We would like to calculate pK values of some halogenated derivatives of IAA (indole-3-acetic acid). Does anybody know any free of charge program available? Rudolf ------------------------ Rudolf Kiralj Material Research Department Rudjer Boskovic Institute Bijenicka cesta 54 41000 Zagreb, Croatia, Europe kiralj@olimp.irb.hr From longshot@chem.duke.edu Tue Jun 14 11:29:45 1994 Received: from duke.cs.duke.edu for longshot@chem.duke.edu by www.ccl.net (8.6.4/930601.1506) id LAA24926; Tue, 14 Jun 1994 11:17:16 -0400 Received: from london.chem.duke.edu by duke.cs.duke.edu (5.65/3.9G/4.1.3) id AA26419; Tue, 14 Jun 94 11:17:13 -0400 Received: from canada.chem.duke.edu by london.chem.duke.edu (5.64/1.19LP/4.1.1) id AA15298; Tue, 14 Jun 94 11:17:12 -0400 Received: by canada.chem.duke.edu (5.64/2.12L/4.1) id AA22020; Tue, 14 Jun 94 11:17:11 -0400 Date: Tue, 14 Jun 94 11:17:11 -0400 From: longshot@chem.duke.edu (Brad Isbister) Message-Id: <9406141517.AA22020@canada.chem.duke.edu> To: chemistry@ccl.net Subject: MNDO charges Netters, I'm looking for someone who can help me with partial charges for a few carbohydrates. In the literature I have found that the MNDO method is used for calculation of partial charges. Other methods I have available(SYBYL) are unsatisfactory. I'd rather not go through the (download/compile/learn) cycle for just two molecules. If anyone is willing to calculate charges for sucrose and trehalose, I'd GREATLY appreciate it. If I missed these partial charges in my glance at the literature, please give me a pointer. Please reply directly. Compensation with a six-pack of lager or indentured servitude. Thanks for your help, -Brad --------------------------------------------------------------------- Brad Isbister Duke University longshot@chem.duke.edu Department of Chemistry Computational/Biophysical chemistry E.J. Toone group From chp1aa@surrey.ac.uk Tue Jun 14 12:27:15 1994 Received: from mail-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.4/930601.1506) id MAA25800; Tue, 14 Jun 1994 12:13:46 -0400 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP using (PP) id <04035-0@mail-server.surrey.ac.uk>; Tue, 14 Jun 1994 17:13:17 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA27145; Tue, 14 Jun 1994 17:13:15 +0100 From: Mr Andrew D Allen Message-Id: <9406141613.AA27145@central.surrey.ac.uk> Subject: Free Fortran To: chemistry@ccl.net Date: Tue, 14 Jun 94 17:13:15 BST Mailer: Elm [revision: 70.85] Thanks for all the messages so far, I have loads of replies detailing f2c + gcc , etc gf77 (not out yet but on the way) some nice people offering to compile the code for me To define the problem in some more detail:- We have an SG with IRIX 5.2 and want to compile a program using f77 on this machine to run on an SG which is running IRIX 5.1.1.2 We have tried several run time library options and havn't hit upon the right combination yet. Hence pub. dom. fortran maybe an answer, if anyone has experienced the problem above and have solved it then I'd be glad to hear from you, for the time being:- gf77 (Public domain fortran 77 is coming out soon) Andy. -- ############################################################################### Structural and Computation Chemistry Group_________chp1aa@uk.ac.surrey - JANET. Department of Chemistry____________________________phone_______+44(483)-259591. University of Surrey_______________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK_____________________ftp____________131.227.110.2 ############################################################################### From jxh@ibm12.biosym.com Tue Jun 14 12:28:28 1994 Received: from ibm12.biosym.com for jxh@ibm12.biosym.com by www.ccl.net (8.6.4/930601.1506) id LAA25574; Tue, 14 Jun 1994 11:54:49 -0400 Received: by ibm12.biosym.com (AIX 3.2/UCB 5.64/4.03) id AA18587; Tue, 14 Jun 1994 08:54:30 -0700 Date: Tue, 14 Jun 1994 08:54:30 -0700 From: jxh@ibm12.biosym.com (Joerg Hill) Message-Id: <9406141554.AA18587@ibm12.biosym.com> To: CHEMISTRY@ccl.net Subject: Re: CCL:F77 Compilers > Is there a public domain f77 compiler available under UNIX systems? > > We don't want to spend Mega bucks getting a compiler as we only want to > compile one program!!! > > Any help much appreciated. > > Andy. Currently there is no public domain f77 compiler, but a GNU Fortran Compiler is under development. For informations about it, try the following: > HOW TO GET THIS FILE (last updated 93/09/29) > -------------------- > > How to get information on GNU Fortran (the .plan file for user > fortran at Project GNU): > > If you can do finger -l, try: > > finger -l fortran@gate.gnu.ai.mit.edu > > If that produces output of around 250 lines, then it probably works. > > Otherwise, if you can do ftp, try: > > ftp gate.gnu.ai.mit.edu > Username: ftp > Password: (any) > get g77.plan > > The ftp copy of the file is updated every 3 hours from the live copy. > > NOTE: Try gate-1.gnu.ai.mit.edu, gate-2.gnu.ai.mit.edu, or > gate-3.gnu.ai.mit.edu if you are having problems with > gate.gnu.ai.mit.edu. You can use f2c, a Fortran to C cross compiler to generate C code from your Fortran code and use then GNU C to compile. Informations on how to get f2c is included in the file you get as described above. Joerg-R. Hill -------------------------------------------------------------------------------- Dr. Joerg-Ruediger Hill | Every attempt to employ mathematical methods in the Biosym Technologies, Inc. | study of chemical questions must be considered pro- 9685 Scranton Road | foundly irrational and contrary to the spirit of San Diego, CA 92121-3752 | chemistry ... If mathematical analysis should ever USA | hold a prominent place in chemistry - an aberration | which is happily almost impossible - it would Phone (619) 546-5508 | occasion a rapid and widespread degeneration of Fax (619) 458-0136 | that science. E-mail jxh@biosym.com | A. Comte, 1830 -------------------------------------------------------------------------------- The opinions expressed in this message are my personal opinions and no offical statements of Biosym Technologies, Inc. For informations about Biosym products send mail to: rcenter@biosym.com. -------------------------------------------------------------------------------- From YQIN@aardvark.ucs.uoknor.edu Tue Jun 14 23:26:14 1994 Received: from aardvark.ucs.uoknor.edu for YQIN@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id WAA03691; Tue, 14 Jun 1994 22:41:00 -0400 From: Message-Id: <199406150241.WAA03691@www.ccl.net> Date: Tue, 14 Jun 94 21:41 CDT Subject: how to get Fermi contact integer from g92? To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" X-VMS-To: IN%"chemistry.ccl.net" Dear netters: I am trying to get isotropic hyperfine coupling constants (hcc) from g92 calculation. According to Professor Pople's book, the hyperfine coupling constants is proporrtion to the Fermi contact integral, my question is how to get them from g92/DFT calculation. I mean what commands should I use to get Fermi contact integer? I did notice that I can get Fermi contact analysis data, but I am not sure whether those Fermi contact analysis data are the same as Fermi contact integral? I find that the words "Fermi contact integral" appears in the source code l303.F, and the "Fermi contact analysis" in the l601.F. But I do not know how they are related with each other. Anyway, I want to get Fermi contact integral. Thank you very much for your help. With my best regards yuli qin Please send your suggestion to yqin@aardvark.ucs.uoknor.edu