From owner-chemistry@ccl.net Fri Aug 2 04:15:03 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id DAA05742; Fri, 2 Aug 1996 03:43:07 -0400 (EDT) Received: from ns1.DKFZ-Heidelberg.de for tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de by bedrock.ccl.net (8.7.5/950822.1) id DAA12111; Fri, 2 Aug 1996 03:43:05 -0400 (EDT) Received: from mbp-sgi7.inet.dkfz-heidelberg.de (mbp-sgi7.inet.dkfz-heidelberg.de [193.174.48.96]) by ns1.DKFZ-Heidelberg.de (8.7.3/DKFZ-8.6.4) with ESMTP id JAA12660 for ; Fri, 2 Aug 1996 09:39:10 +0200 (MET DST) Received: (tajkhors@localhost) by mbp-sgi7.inet.dkfz-heidelberg.de (940816.SGI.8.6.9/DKFZ-8.6.4) id JAA23084 for chemistry@ccl.net; Fri, 2 Aug 1996 09:35:15 +0200 From: "Emadeddin Tajkhorshid" Message-Id: <9608020935.ZM23082@mbp-sgi7.inet.dkfz-heidelberg.de> Date: Fri, 2 Aug 1996 09:35:15 -0600 Reply-To: E.tajkhorshid@dkfz-heidelberg.de X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net (Computational Chemistry List) Subject: standard orientation of point charges Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers I want to study the effect of molecule B on molecule A. The effect of B are defined as point charges and properties of A will be calculated in the presence of these charges using G94. Since these points represent a molecular system B, their position have to be the same as B coordinates relative to A. In G94: when you define the whole AB molecular system or when you define only A as coordinates and B as point charges you will have different standard orientation for A and it means that the position of point charges are different in these two. Is there any tool in G94 or other programs to find transformed positions for these charge points? Thanx in advance -- Emad ********************************************************************* E. Tajkhorshid German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 P.O.Box 101949 Email: E.Tajkhorshid@dkfz-heidelberg.de 69009 Heidelberg, FRG ********************************************************************** * It is nice to be important, but it is more important to be nice! * ********************************************************************** From toukie@zui.unizh.ch Fri Aug 2 08:15:06 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.7.5/950822.1) id HAA06246; Fri, 2 Aug 1996 07:25:30 -0400 (EDT) Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA14862; Fri, 2 Aug 96 13:25:24 +0200 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA89868; Fri, 2 Aug 1996 13:25:19 +0200 From: toukie@zui.unizh.ch (Hr Dr. S. Shapiro) Message-Id: <9608021125.AA89868@rzurs3.unizh.ch> Subject: Historical question To: chemistry@www.ccl.net Date: Fri, 2 Aug 1996 13:25:19 +0200 (MEST) Cc: chminf-l@iubvm.ucs.indiana.edu X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Dear Colleagues; I am seeking the _first_ publication in which it was recognised that the O -- H stretching frequency of phenolic compounds falls out in the range 3500- 3600 cm-1 (IR spectrum). This fact has apparently been very well known for a _long_ time, but I've been unable to find the original paper in which this fact was first recognised and discussed. No need to clog the bandwidth; kindly contact me directly at the Internet address given below. Thanks in advance to all responders. Sincerely, S. Shapiro Zuerich toukie@zui.unizh.ch From smb@smb.chem.niu.edu Fri Aug 2 15:15:08 1996 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.7.5/950822.1) id OAA09822; Fri, 2 Aug 1996 14:52:54 -0400 (EDT) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA02913 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net>); Fri, 2 Aug 1996 13:52:55 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net) id AA14216; Fri, 2 Aug 96 09:38:31 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@www.ccl.net) id AA01663; Fri, 2 Aug 96 09:38:28 -0500 Date: Fri, 2 Aug 96 09:38:28 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9608021438.AA01663@smb.chem.niu.edu> To: chemistry@www.ccl.net Subject: Complete Announcment for 3rd Electronic Comp Chem Conference (ECCC-3) Cc: admin@hackberry.chem.niu.edu, smb@smb.chem.niu.edu The Third Electronic Computational Chemistry Conference (ECC-3) will be held during the month of November 1996. As before, ECCC-3 will be a fully electronic conference devoted to all aspects of computational chemitry. Papers, posters and discussions will be handled entirely using the world-wide web. We invite all computational chemists to participate - one of the main advantages of e-conferencing is the ability to easily adapt the conference to one's busy schedule! As before, there is no registration fee for ECCC-3. Dates of Interest ----------------- September 30, 1996- Deadline for submission of abstracts October 4, 1996 - Registration begins October 25, 1996 - Final papers due November 1, 1996 - Conference begins November 30, 1996 - Conference ends Complete details of the conference are available at http://hackberry.chem.niu.edu/ECCC3 Questions and comments can be sent to any of the organizers: Steven Bachrach smb@smb.chem.niu.edu Stepehen Gray gray@tcg.anl.gov Henry Rzepa h.rzepa@ic.ac.uk Harold Schranz Harold.Schranz@anu.edu.au Herbert Homeier herbert.homeier@chemie.uni-regensburg.de Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From wenbin@photonics.usc.edu Fri Aug 2 16:15:11 1996 Received: from usc.edu for wenbin@photonics.usc.edu by www.ccl.net (8.7.5/950822.1) id PAA10119; Fri, 2 Aug 1996 15:28:56 -0400 (EDT) Received: from photonics.usc.edu (wenbin@photonics.usc.edu [128.125.12.3]) by usc.edu (8.7.2/8.7.2/usc) with ESMTP id MAA16099 for ; Fri, 2 Aug 1996 12:28:56 -0700 (PDT) Received: (from wenbin@localhost) by photonics.usc.edu (8.7.2/8.7.2/usc) id MAA10269 for CHEMISTRY@www.ccl.net; Fri, 2 Aug 1996 12:28:56 -0700 (PDT) Date: Fri, 2 Aug 1996 12:28:56 -0700 (PDT) From: wenbin Message-Id: <199608021928.MAA10269@photonics.usc.edu> To: CHEMISTRY@www.ccl.net Subject: Titanium (metal atom) and Si interaction parameters Dear Netter: I am interested to know whether there is any interaction parameters for Titanium (metal atom) and Si interactions. Thanks in advance. Wenbin ============================================================================ Wenbin Yu, Ph.D. Dept. of Material Science & Engineering | E-mail: wenbin@photonics.usc.edu University of Southern California | Phone: (213) 740-4330 (Office) 3651 Watt Way, #510 Vivian Hall | (818) 300-9065 (Home) Los Angeles, CA 90089-0241 | Fax: (213) 740-4333 ============================================================================ From owner-chemistry@ccl.net Fri Aug 2 16:19:17 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id QAA10436; Fri, 2 Aug 1996 16:14:13 -0400 (EDT) Received: from gaudi.gc.cuny.edu for amasunov@email.gc.cuny.edu by bedrock.ccl.net (8.7.5/950822.1) id QAA29161; Fri, 2 Aug 1996 16:14:10 -0400 (EDT) Received: from broadway.gc.cuny.edu (broadway.gc.cuny.edu) by GAUDI.GC.CUNY.EDU (PMDF V5.0-5 #13310) id <01I7T1I6Q3W0001Q9E@GAUDI.GC.CUNY.EDU> for chemistry@ccl.net; Fri, 02 Aug 1996 16:14:10 -0400 (EDT) Received: from localhost (amasunov@localhost) by broadway.gc.cuny.edu (8.7.5/ank-osf96) with SMTP id QAA23894; Fri, 02 Aug 1996 16:14:09 -0400 (EDT) Date: Fri, 02 Aug 1996 16:14:09 -0400 (EDT) From: Artem Masunov Subject: Q: optimization and point charges? Sender: amasunov@email.gc.cuny.edu To: Computational Chemistry List Cc: Artem Masunov Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT Dear All, To study electrostatic component of intermolecular interaction I would like to do (partial) geometry optimization in the presence of background point charges. Unfortunately, Gaussian94 does not have this option. Gaussian94 is not supposed to optimize in uniform electric field also, but in fact it does. Keeping this in mind, I run optimization with background point charges. The first step seemed to work fine, generated new geometry and derivatives, etc. Nevertheless, at the second step point charges disappeared and eventually the geometry converged back to where I started. I suspect, Gaussian94 does not pass the information about point charges to some COMMON blocks, so they do not survive at the following steps of optimization route. Is there some Gaussian94 guru who can suggest me where to look or have alternative opinion on what is happening? Any opinions/pointers on geometry optimization in the presence of background point charges will be much appreciated. Sincerely, Artem > __ _________ > / \ / _ _ \ Artem Masunov - amasunov@shiva.hunter.cuny.edu > / \\ \\ \\ \ Chemistry Department, Hunter College > / /\ \\ \\ \\ \ City University of New York > / ____ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 > /__/\__/\__\\__\\__\\__\ Tel: (212) 772-5751, Fax: (212) 772-5332 > \__\/ \/__//__//__//__/ Pgr: 91-777-333-91, that is (917) 773-3391 > > I know you believe you understand what you think I said, but I am not > sure you realize that what you heard is not what I meant. (Gaussian92) From owner-chemistry@ccl.net Fri Aug 2 16:22:12 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id PAA10278; Fri, 2 Aug 1996 15:52:49 -0400 (EDT) Received: from gaudi.gc.cuny.edu for amasunov@email.gc.cuny.edu by bedrock.ccl.net (8.7.5/950822.1) id PAA28554; Fri, 2 Aug 1996 15:52:45 -0400 (EDT) Received: from broadway.gc.cuny.edu (broadway.gc.cuny.edu) by GAUDI.GC.CUNY.EDU (PMDF V5.0-5 #13310) id <01I7T0RF66K0001Q5B@GAUDI.GC.CUNY.EDU>; Fri, 02 Aug 1996 15:52:36 -0400 (EDT) Received: from localhost (amasunov@localhost) by broadway.gc.cuny.edu (8.7.5/ank-osf96) with SMTP id PAA23321; Fri, 02 Aug 1996 15:52:29 -0400 (EDT) Date: Fri, 02 Aug 1996 15:52:29 -0400 (EDT) From: Artem Masunov Subject: Re: standard orientation of point charges In-reply-to: <199608021923.PAA23310@broadway.gc.cuny.edu> Sender: amasunov@email.gc.cuny.edu To: Computational Chemistry List Cc: E.tajkhorshid@dkfz-heidelberg.de Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT On Fri, 2 Aug 1996 E.tajkhorshid@dkfz-heidelberg.de wrote: > > I want to study the effect of molecule B on molecule A. The effect of B are > defined as point charges and properties of A will be calculated in the > presence of these charges using G94. Since these points represent a > molecular system B, > their position have to be the same as B coordinates relative to A. In G94: > > when you define the whole AB molecular system > > or > > when you define only A as coordinates and B as point charges > > you will have different standard orientation for A and it means that the > position of point charges are different in these two. Is there any tool in > G94 or other programs to find transformed positions for these charge > points? > Dear Emad, You can always get coordinates in the standard orientation by running short test job (for instance, AM1 instead of RHF). Personally I found much easier to use the cartesian coordinates from output and keyword NOSYMM, which prevents transformation into standard orientation. Please note that keyword CHARGE needs input list in AU (rather then in A). Of course you can convert, but keyword MASSAGE does the job and takes cartesians in A. Hope it helps, Artem > __ _________ > / \ / _ _ \ Artem Masunov - amasunov@shiva.hunter.cuny.edu > / \\ \\ \\ \ Chemistry Department, Hunter College > / /\ \\ \\ \\ \ City University of New York > / ____ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 > /__/\__/\__\\__\\__\\__\ Tel: (212) 772-5751, Fax: (212) 772-5332 > \__\/ \/__//__//__//__/ Pgr: 91-777-333-91, that is (917) 773-3391 > > I know you believe you understand what you think I said, but I am not > sure you realize that what you heard is not what I meant. (Gaussian92)