From chemistry-request@server.ccl.net Fri Aug 6 03:44:03 1999 Received: from sun.fqspl.com.pl. ([212.244.147.3]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA19964 for ; Fri, 6 Aug 1999 03:44:02 -0400 Received: from victor by sun.fqspl.com.pl. (SMI-8.6/SMI-SVR4) id JAA21960; Fri, 6 Aug 1999 09:31:04 +0200 Message-ID: <013d01bedfde$607bea60$1793f4d4@victor.fqspl.com.pl> From: "Victor Anisimov" To: Subject: Re: CCL:MOPAC2000 and MOLZYME Date: Fri, 6 Aug 1999 09:36:11 +0200 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-Mimeole: Produced By Microsoft MimeOLE V4.72.3110.3 Deepak Singh wrote: >Does anyone have experience with the MOLZYME module of MOPAC2000. We >have been running it of a DELL XPS-T500 and it requires a LOT of memory >for minimizing a 28 kDa protein. Does anyone have a memory requirement >for something like a SGI Octane? > SGI Octane does not bring special memory benefits for MOPAC2000 jobs comparing with other hardware/software platforms. And the solution is to specify BFGS keyword. Single point calculation in MOPAC2000 (MOZYME) requires unbelievably small memory even for huge size proteins (5000 atoms - 500Mb) but gradient optimization needs more memory. Default optimization method is EF which is very memory consuming one. Usually it requires 10-20 times more memory than single point calculation. BFGS is 5 times less memory demanding one and usually it is the best for very large molecules in MOPAC2000 (MOZYME). Hope, it helps. Victor. ========================================================================= Victor Anisimov, PhD, Software Researcher - Computational Chemistry FQS Poland, Palac Pugetow, ul. Starowislna 13-15, 31-038 Krakow, Poland Email: victor@fqspl.com.pl Tel.(+48 12) 429 4345 Fax(+48 12) 429 6124 ========================================================================= From chemistry-request@server.ccl.net Fri Aug 6 10:40:32 1999 Received: from web214.mail.yahoo.com (web214.mail.yahoo.com [128.11.68.114]) by server.ccl.net (8.8.7/8.8.7) with SMTP id KAA23638 for ; Fri, 6 Aug 1999 10:40:31 -0400 Message-ID: <19990806142736.16146.rocketmail@web214.mail.yahoo.com> Received: from [160.114.51.8] by web214.mail.yahoo.com; Fri, 06 Aug 1999 07:27:36 PDT Date: Fri, 6 Aug 1999 07:27:36 -0700 (PDT) From: Denys Bashtovyy Reply-To: basht@iname.com Subject: [Announce] www.MolBio.org -- New Biology Portal To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii From: Alan Williams Subject: [Announce] www.MolBio.org -- New Biology Portal Date: 04 Aug 1999 16:13:21 GMT There is a new web portal for all things related to molecular biology and bioinformatics (including the related fields of cell biology, biochemistry, genetics, genomics, XXX). Currently www.MolBio.org provides a news service where the web community can post information related to molecular biology (et al.) and bioinformatics. In addition to the news service, www.MolBio.org provides spam free discussion groups. Do you have information to share such as: - Conference - Press Release - Course - Protocol - News Bite - Software - Research Finding - Tip - Database - Web Site - FTP Site - Web Based Program/Tool - Mailing List - Other Related to the fields of: - Biochemistry - Biotechnology/Biotech - Cell Biology - Computational Biology - Genetics - Genomics - Molecular Biology - Other Then please submit it to www.MolBio.org via the news form at http://www.molbio.org/postnews.cgi. The more info you post, the more useful www.MolBio.org will be. The information you post doesn't need to originate from yourself -- it can be anything you come across in searching the web, reading a journal, browsing bionet, etc... If in doubt, post it! If you have any questions, comments, or requests -- feel free to contact me at Alan@MolBio.org. Thanks, Alan Williams www.MolBio.org ps -- www.MolBio.org is loosly setup as a slashdot (www.slashdot.org) for biology. Follow-ups have been directed to bionet.general I seem to be having problems with UCR's news server, so my apologies if multiple posts show up. ************************************************************************ Alan Williams ------------------------------------------------------------------------ University of California, Riverside "Where observation is concerned, Dept. of Botany and Plant Sciences chance favors the prepared mind." Alan@MolBio.org -- Louis Pasteur ************************************************************************ _____________________________________________________________ Do You Yahoo!? Free instant messaging and more at http://messenger.yahoo.com From chemistry-request@server.ccl.net Fri Aug 6 04:01:25 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA20149 for ; Fri, 6 Aug 1999 04:01:25 -0400 Received: from vanilla.ice.mpg.de (root@vanilla.ice.mpg.de [195.37.47.220]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id DAA25194 for ; Fri, 6 Aug 1999 03:54:34 -0400 (EDT) Received: from ice.mpg.de (relax.ice.mpg.de [195.37.47.89]) by vanilla.ice.mpg.de (8.8.7/8.8.7) with ESMTP id IAA23911; Fri, 6 Aug 1999 08:58:43 +0200 Message-ID: <37AA949F.40EE245A@ice.mpg.de> Date: Fri, 06 Aug 1999 09:54:07 +0200 From: Christoph Steinbeck Reply-To: steinbeck@ice.mpg.de Organization: Max-Planck-Institute of Chemical Ecology X-Mailer: Mozilla 4.61 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: Laura Andersson , ccl Subject: Re: email lists... References: <000301bedf6d$4d31ef20$01170c0a@Math.bbcc.ctc.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I have never send a mail to you personally, nor are you in my address book. If you received the JChemPaint announcement, then it is due to your subscription of either the ChemInf mailing list (CHMINF-L@LISTSERV.INDIANA.EDU) or the computational chemistry list (chemistry@www.ccl.net) Since no one gets subscribed to these academic, non-profit lists just by doing nothing, you yourself must be responsible for being on the list. You must also have received detailed instructions on how to unsubscribe >from these lists in the first welcome message after you subscribed. Sincerely, Christoph Steinbeck -- Dr. Christoph Steinbeck (http://www.ice.mpg.de/~stein) MPI of Chemical Ecology, Tatzendpromenade 1a, 07745 Jena, Germany Tel: +49(0)3641 643644 - Mobile: +49(0)177 8236510 - Fax: +49(0)3641 643665 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. Laura Andersson wrote: > > Please remove me from your mailings. > > Laura Andersson, Ph.D. > Big Bend Community College > 7662 Chanute Street > Moses Lake, WA 98837 > > 509-762-6268 > email: lauraa@bbcc.ctc.edu > > -----Original Message----- > From: Christoph Steinbeck (by way of FLGRABOWSKA@vassar.edu (Flora > Grabowska)) [mailto:steinbeck@ICE.MPG.DE] > Sent: Tuesday, August 03, 1999 12:48 PM > To: flgrabowska@vassar.edu > Subject: ANNOUNCE: JChemPaint 0.4 > > I'd like to announce the release of JChemPaint v0.4 > > JChemPaint is a Java program for drawing 2D chemical structures like > those found in most chemistry textbooks. Its GUI is based on the Swing > tool kit. The program is developed as an Open Source > Project and released under GNU General Public License. The code should > be considered pre-alpha quality, but there are enough features > implemented to get an idea about where the program development > is heading. > > JChemPaint development is coordinated by Christoph Steinbeck and his > Chemical Information group (http://www.ice.mpg.de/departments/ChemInf) > at the Max Planck Instiutute of Chemical Ecology > (http://www.ice.mpg.de). > > Version 0.4 now features one-click condensation of rings using > predefined templates. > > The program currently supports: > > 1. A subset of the regular drawing features of commercial programs, as > there are > - drawing of single, double and triple bonds (no stereo descriptors > yet). > - deletion of bonds and atoms > - one-click drawing of ring templates (3-8) > - one-click attachment of rings to an atom or a bond (spiro > attachment and ring condensation). > 2. Loading and saving of structures as MDL Molfiles and in Chemical > Markup Language (CML). > 3. Automated Structure Layout, aka Structure Diagram Generation. > > More information as well as a download option can be found on > http://www.ice.mpg.de/~stein/projects/JChemPaint/ > > People a sought to join the development of JChemPaint. > > JChemPaint is associated with the OpenScience project > (www.openscience.org) and the 3D molecular viewer JMol > (http://www.openscience.org/jmol/), both initiated by Dan Gezelter at > Columbia University (http://www.chem.columbia.edu/~gezelter/). > > I'd be happy to get some feedback from people who have downloaded the > program and got it up and running. > > Cheers, > > Chris > > -- > Dr. Christoph Steinbeck (http://www.ice.mpg.de/~stein) > MPI of Chemical Ecology, Tatzendpromenade 1a, 07745 Jena, Germany > Tel: +49(0)3641 643644 - Mobile: +49(0)177 8236510 - Fax: +49(0)3641 > 643665 > > What is man but that lofty spirit - that sense of enterprise. > ... Kirk, "I, Mudd," stardate 4513.3.. > > bcc: chemo From chemistry-request@server.ccl.net Fri Aug 6 04:48:34 1999 Received: from pegasus.physik.unizh.ch.physik.unizh.ch (pegasus.physik.unizh.ch [130.60.164.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA20532 for ; Fri, 6 Aug 1999 04:48:33 -0400 Received: [(huesser@localhost) by pegasus.physik.unizh.ch.physik.unizh.ch (8.8.8/) id IAA01338 for chemistry@ccl.net; Fri, 6 Aug 1999 08:41:43 GMT] From: Peter Huesser Message-Id: <199908060841.IAA01338@pegasus.physik.unizh.ch.physik.unizh.ch> Subject: unsubscribe To: chemistry@ccl.net Date: Fri, 6 Aug 1999 10:41:43 +0200 (CEST) X-Mailer: ELM [version 2.4ME+ PL37 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit unsubscribe From chemistry-request@server.ccl.net Fri Aug 6 06:04:07 1999 Received: from mail.jadeinc.com (mail.jadeinc.com [209.57.24.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA20942 for ; Fri, 6 Aug 1999 06:04:07 -0400 Received: from igor [209.57.24.247] by mail.jadeinc.com (SMTPD32-5.04) id A1DAD2700D8; Fri, 06 Aug 1999 05:58:50 EDT X-Sender: smolnar@mail.jadeinc.com X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 X-Priority: 1 (Highest) Date: Fri, 06 Aug 1999 06:02:57 -0400 To: chemistry@ccl.net From: "Stephen P. Molnar" Subject: Changes at QCPE Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Message-Id: <199908060558.SM00152@igor> A colleague, who subscribes, received this missive a couple of days ago. It would be a shame to see what is close to a venerable institution vanish. INDIANA UNIVERSTTY July 1,1999 DEPARTMENT OF CHEMISTRY Dear QCPE Member: . . . It is with mixed feelings that I must inform you that Richard Counts, who has been the Director of the Quantum Chemistry Program Exchange (QCPE) for nearly 25 years, will retire on July 31, 1999. Since Richard has been the driving force behind QCPE for so many years, his departure will necessitate a number of changes in the operation of this service. I am evaluating several options related to the future management and operation of QCPE. We hope to be able to provide you with services somewhat similar to those previously available, but possibly in a webbased Internet environment. I welcome your suggestions and thoughts on what you, as a customer, consider appropriate and desirable. Information on changes or temporary suspension of services will be available to customers on the QCPE Web site at qcpe5.chem.indiana.edu Richard has requested that there be no formal acknowledgement of his retirement, but I'm sure that he would appreciate hearing from you as he makes this transition. Gary M. Hieftje Distinguished Professor and Chairman /jr CHAIRMAN'S OFFICE Chemistry Building C125 800 E. KirkwoodAve. Bloomington, Indiana 474054001 8128556239 Fax: 8128565050 Internet: cemchair@indiana.edu __________________________________________________________________ Stephen P. Molnar, Ph.D. Life is a fuzzy set Foundation for Chemistry Stochastic and multivariant http://web.jadeinc.com/FoundationChem From chemistry-request@server.ccl.net Fri Aug 6 12:14:16 1999 Received: from mx.seanet.com (dns2.seanet.com [199.181.164.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA24478 for ; Fri, 6 Aug 1999 12:14:16 -0400 Received: from biggeek ([150.215.141.174]) by mx.seanet.com (8.9.3/Seanet-8.7.3) with SMTP id JAA22378 for ; Fri, 6 Aug 1999 09:07:23 -0700 (PDT) Message-ID: <006a01bee025$c50cba30$ae8dd796@biggeek.wrq.com> From: "Mark Thompson" To: "Computational Chemistry List" Subject: Beautify geometry: clarification Date: Fri, 6 Aug 1999 09:07:23 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Based on the responses, I need to clarify my earlier posting on beautifying geometry. I'm working on a rule-based clean geometry for coordinates in 3D. It's a tricky problem to generalize for ring systems. I was hoping to tap the collective experience of the CCL for pointers to work done by others which I could study. All of my responses thus far pointed to a very interesting sounding chapter by Harold Helson (see below), which I will examine. > >if you are interested in 2D coordinates, there is an excellent >article in the recent volume of Reviews in Computational >Chemistry by Harold E. Helson: "Structure Diagram Generation", pp >313-398. > >Markus > From chemistry-request@server.ccl.net Fri Aug 6 12:24:54 1999 Received: from hugh.chem.uic.edu (HUGH.CHEM.UIC.EDU [131.193.195.93]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA24589 for ; Fri, 6 Aug 1999 12:24:54 -0400 Received: by hugh.chem.uic.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id LAA20141; Fri, 6 Aug 1999 11:31:30 -0500 Date: Fri, 6 Aug 1999 11:31:22 +36000 From: Richard Wood To: computational chemistry list Subject: A software question Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all Since just about everyone else does it, I will join the bunch :). I am wondering if anyone can point me to a program that will calculate, given the coordinates of a molecule, both the dipole (D) and rotational (R) strengths. I would also like a program that would accept the output of this program and is able to simulate vibrational absorption and CD spectra. Thanks, R. From chemistry-request@server.ccl.net Fri Aug 6 13:33:10 1999 Received: from schrodinger.com (root@thermidore.schrodinger.com [192.156.98.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA25121 for ; Fri, 6 Aug 1999 13:33:07 -0400 Received: from ithi.schrodinger.com (vacek@ithi.schrodinger.com [192.156.98.12]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id KAA09308 for ; Fri, 6 Aug 1999 10:26:09 -0700 From: George Vacek Received: (from vacek@localhost) by ithi.schrodinger.com (8.8.5/8.8.5) id KAA32405 for chemistry@ccl.net; Fri, 6 Aug 1999 10:26:07 -0700 Message-Id: <199908061726.KAA32405@ithi.schrodinger.com> Subject: MOPAC2000 SEMINAR: Applications and New Developments To: chemistry@ccl.net Date: Fri, 6 Aug 1999 10:26:07 -0700 (PDT) X-Mailer: ELM [version 2.4 PL23beta2] Content-Type: text SEMINAR: Applications and New Developments of MOPAC2000 for the Experimental Chemist DATES & VENUES: September 13-17, 1999 - 13th: Washington, D.C. 9:00AM - 12:00PM - 14th: Newark, DE 1:00PM - 4:00PM - 15th: Philadelphia, PA 1:00PM - 4:00PM - 16th: Parsippany, NJ 1:00PM - 4:00PM - 17th: Boston, MA 1:00PM - 4:00PM October 4-8, 1999 (Tentative) - 4th: Chicago, IL 1:00PM - 4:00PM - 5th: Houston, TX 1:00PM - 4:00PM - 6th: San Diego, CA 1:00PM - 4:00PM - 7th: Palo Alto, CA 1:00PM - 4:00PM - 8th: Seattle, WA 9:00AM - 12:00PM Registration Deadlines: East - September 3; West - September 24 WHO SHOULD ATTEND: Research and development chemists and managers in the following areas of chemistry: organic, inorganic, polymer, bio, solid state, spectroscopy, computational, and educational. ABSTRACT: New tools that enable the chemist to calculate properties of both small and large molecules (e.g. proteins, DNA, crystals, polymers, etc.) in solution, on both UNIX and Windows-based personal computers, are becoming available through recent advances (the patented MOZYME technology) in quantum mechanics. The seminar will review a range of chemistry applications that can be addressed by these new tools, including prediction of physical, chemical and biological properties such as UV-visible & IR spectra, reaction pathways, thermodynamics & kinetics, non-linear optics, water solubility, vapor pressure, carcinogenicity, etc. Application of these new tools to QSPR & QSAR will also be discussed. Recent QM algorithm developments and breakthroughs will be reviewed by guest speaker, Dr. J. J. P. Stewart (creator of MOPAC) including MOZYME to optimize giant molecules of up to 20,000 atoms on a Windows PC. The seminars are sponsored by Schrodinger, Inc. and attendance is free; however, space is limited. Please register at our website (http://www.schrodinger.com/mopac_tour.html) before the appropriate registration deadline to ensure a space is reserved for you. Exact locations and directions will be sent to all registered attendees. If you have any questions or comments, please contact Dr. Shi-Yi Liu by email at syl@schrodinger.com or by phone at +1 503 299-1150. From chemistry-request@server.ccl.net Thu Aug 5 16:56:13 1999 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA15792 for ; Thu, 5 Aug 1999 16:56:12 -0400 Received: (from daemon@localhost) by bioc1.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id NAA11463 for ; Thu, 5 Aug 1999 13:50:17 -0700 (PDT) Received: from jnauss-pc.msi.com(146.202.26.50) by bioc1.msi.com via smap (V2.0) id xma011453; Thu, 5 Aug 99 13:49:49 -0700 Message-Id: <3.0.3.32.19990805134804.008135b0@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Thu, 05 Aug 1999 13:48:04 -0700 To: CHEMISTRY@ccl.net From: "Jeffrey L. Nauss" Subject: Re: CCL:Re[2]: natural internal coordinates In-Reply-To: References: <16467.990804@mail.ru> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" At 10:31 PM 8/4/99 +0000, Mike wrote: >Well, these coordinates have been used "since day 1" in polymer >simulations ... > >More details can be found in any simulation text... And please do not forget the work by Paul J. Flory and his group. But I suspect, and not having looked at the JACS references yet I cannot be certain, that these "natural" internal coordinates may be different. -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Product Specialist, Simulations Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road San Diego, CA 92121 From chemistry-request@server.ccl.net Thu Aug 5 18:27:20 1999 Received: from mail.jadeinc.com (mail.jadeinc.com [209.57.24.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA16812 for ; Thu, 5 Aug 1999 18:27:20 -0400 Received: from igor [209.57.24.241] by mail.jadeinc.com (SMTPD32-5.04) id AE8A18C011C; Thu, 05 Aug 1999 18:22:02 EDT X-Sender: smolnar@mail.jadeinc.com X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 X-Priority: 1 (Highest) Date: Thu, 05 Aug 1999 18:25:24 -0400 To: chemistry@ccl.net From: "Stephen P. Molnar" Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Message-Id: <199908051822.SM00152@igor> A colleague, who subscribes, received this missive a couple of days ago. It would be a shame to see what is close to a venerable institution vanish. INDIANA UNIVERSTTY July 1,1999 DEPARTMENT OF CHEMISTRY Dear QCPE Member: . . . It is with mixed feelings that I must inform you that Richard Counts, who has been the Director of the Quantum Chemistry Program Exchange (QCPE) for nearly 25 years, will retire on July 31, 1999. Since Richard has been the driving force behind QCPE for so many years, his departure will necessitate a number of changes in the operation of this service. I am evaluating several options related to the future management and operation of QCPE. We hope to be able to provide you with services somewhat similar to those previously available, but possibly in a webbased Internet environment. I welcome your suggestions and thoughts on what you, as a customer, consider appropriate and desirable. Information on changes or temporary suspension of services will be available to customers on the QCPE Web site at qcpe5.chem.indiana.edu Richard has requested that there be no formal acknowledgement of his retirement, but I'm sure that he would appreciate hearing from you as he makes this transition. Gary M. Hieftje Distinguished Professor and Chairman /jr CHAIRMAN'S OFFICE Chemistry Building C125 800 E. KirkwoodAve. Bloomington, Indiana 474054001 8128556239 Fax: 8128565050 Internet: cemchair@indiana.edu __________________________________________________________________ Stephen P. Molnar, Ph.D. Life is a fuzzy set Foundation for Chemistry Stochastic and multivariant http://web.jadeinc.com/FoundationChem From chemistry-request@server.ccl.net Fri Aug 6 16:12:44 1999 Received: from sjc3-1.relay.mail.uu.net (sjc3-1.relay.mail.uu.net [199.171.54.122]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA26222 for ; Fri, 6 Aug 1999 16:12:44 -0400 Received: from uucp2.uu.net by sjc3sosrv11.alter.net with SMTP (peer crosschecked as: uucp2.uu.net [192.48.96.82]) id QQhbdg19353; Fri, 6 Aug 1999 20:06:32 GMT Received: from m10.UUCP by uucp2.uu.net with UUCP/RMAIL ; Fri, 6 Aug 1999 16:04:46 -0400 Received: from holly.lorentzian.com by m10.lorentzian.com; Fri, 6 Aug 1999 15:39:39 -0400 Received: (from frisch@localhost) by holly.lorentzian.com (980427.SGI.8.8.8/980728.SGI.AUTOCF) id PAA48403; Fri, 6 Aug 1999 15:41:44 -0400 (EDT) From: frisch@lorentzian.com (Mike Frisch) Message-Id: <199908061941.PAA48403@holly.lorentzian.com> Subject: TD-HF and TD-DFT oscillator strengths in Gaussian 98 To: chemistry@ccl.net Date: Fri, 6 Aug 1999 15:41:44 -0400 (EDT) Cc: jsl@virgil.ruc.dk, Kiet.Nguyen@ml.afrl.af.mil In-Reply-To: <19990806120341.K141169@gershwin> from "Joe Ochterski" at Aug 6, 99 12:03:41 pm X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit There has been some incorrect information about oscillator strengths in Gaussian 98 posted here. In fact, the oscillator strengths were originally incorrect for TD-HF and TD-DFT but these have been fixed and are correct in Revision A.7, which has been sent to all G98 licensees. CIS oscillator strengths were always correct. Mike Frisch