From owner-chemistry@ccl.net Sun Aug 18 10:18:17 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id JAA22340; Sun, 18 Aug 1996 09:34:30 -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 JAA23756; Sun, 18 Aug 1996 09:34:27 -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 PAA19731 for ; Sun, 18 Aug 1996 15:30:34 +0200 (MET DST) Received: (tajkhors@localhost) by mbp-sgi7.inet.dkfz-heidelberg.de (940816.SGI.8.6.9/DKFZ-8.6.4) id PAA06689 for chemistry@ccl.net; Sun, 18 Aug 1996 15:30:34 +0200 From: "Emadeddin Tajkhorshid" Message-Id: <9608181530.ZM6687@mbp-sgi7.inet.dkfz-heidelberg.de> Date: Sun, 18 Aug 1996 15:30:33 -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: Back ground charges in G94 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear all G94 is able to include background charges in single point calculation and this option is not available for geometry optimization. On the other hand a few days ago we had some messages in the list: > 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. My question is that if it is able to calculate the derivatives in first step, then what is the reason that CHARGE option is only available for single point calc. Because in my eyes the problem of writing and reading background charges in checkpoint file was not too hard to the people in Gaussian to be solved. If so, please let me know. 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 CHEMA@vms.huji.ac.il Sun Aug 18 11:18:21 1996 Received: from VMS.HUJI.AC.IL for CHEMA@vms.huji.ac.il by www.ccl.net (8.7.5/950822.1) id KAA22424; Sun, 18 Aug 1996 10:35:28 -0400 (EDT) Date: Sun, 18 Aug 1996 10:35:28 -0400 (EDT) Message-Id: <199608181435.KAA22424@www.ccl.net> Received: by HUJIVMS (HUyMail-V7b); Sun, 18 Aug 96 17:35:39 +0200 From: CHEMA@HUJIVMS To: CHEMISTRY@www.ccl.net Subject: Email file (AROM.) Hi,I'd like to know about referece's to the problem of Potential Surface between Aromatic compound's (phenyl etc..) and It's dependence in the angle between them. Thanks in advance. Doron Chema@vms.huji.ac.il From rgab@mx.trpntech.com Sun Aug 18 21:18:24 1996 Received: from mx.trpntech.com for rgab@mx.trpntech.com by www.ccl.net (8.7.5/950822.1) id VAA24043; Sun, 18 Aug 1996 21:17:47 -0400 (EDT) Message-ID: Date: 18 Aug 1996 18:16:09 -0700 From: "Richard Bone" Subject: META Tags in HTML To: "CCL" X-Mailer: Mail*Link SMTP-QM 3.0.2 Subject: META Tags in HTML Just a couple of follow-ups to Henry Rzepa's helpful comment: I was recently adding a URL to Infoseek's database; they have a useful help-file which describes the use of META tags. It's probably worth taking a look. I have been gradually, over time, amending HTML documents that I have created to contain 'accurate' META tags. If anyone has, like me, used Microsoft's freebies to create HTML straight from, e.g., Word documents, they will likely have noticed that the raw HTML which is created contains by default the META: Of course, this is probably great for Bill Gates et al., but not much use to the rest of the surfing world. Richard Bone __________________________________________________________ Richard G. A. Bone, PhD. Terrapin Technologies, Inc. 750-H Gateway Blvd. South San Francisco CA 94080-7020 USA Tel. +1 (415) 244 9303 FAX +1 (415) 244 0705 E-mail rgab@trpntech.com http://www.sosei.com/Companies/Terrapin.html