From chemistry-request@server.ccl.net Sun Jun 23 13:25:29 2002 Received: from sg7.chemie.uni-konstanz.de ([134.34.7.80]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5NHPSQ30749 for ; Sun, 23 Jun 2002 13:25:28 -0400 Received: from sg8.chemie.uni-konstanz.de (sg8.chemie.uni-konstanz.de [134.34.7.81]) by sg7.chemie.uni-konstanz.de (8.9.3/8.9.3) with ESMTP id TAA1247669; Sun, 23 Jun 2002 19:21:47 +0200 (CEST) Received: from localhost (hein@localhost) by sg8.chemie.uni-konstanz.de (8.9.3/8.9.3) with ESMTP id TAA601570; Sun, 23 Jun 2002 19:21:46 +0200 (MDT) Date: Sun, 23 Jun 2002 19:21:45 +0200 From: Frank Schaper Reply-To: To: cc: "Deng, Jun" , "Peter W. Thulstrup" Subject: Summary: DFT on openshell-Systems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, thanx for the fast response to: "Deng, Jun" , "Per-Ola Norrby" , Stefan Grimme , Tomasz Borowski , Sorana Ionescu , Antonia de Noronha and Frank Neese . Here is requested summary: - Is a strong dependence on the DFT-functional a "normal" behavior for open-shell systems? The answer was a general "yes" from all experts. Sometimes even orbital orders differ with the chosen functional. The local density approximation (VWN-functional) was regarded a bad choice anyway. In general, DFT seems to prefer lower spin states in contrast to HF-methods. - Is there any way to take a shortcut for geometry optimizations? E.g. calculating the geometry closed-shell and using single-point energies for different open-shell spin states. - Is a geometry optimization mandatory for every spin state (possible in my case S=1, 3 and 5) or are single-point calculations sufficient? I'm very much afraid they are not. Summarizing the answers to both questions, it seems to be necessary to optimize every geometry with the functional used for the energy calculations. Geometries should also be optimized for every spin state (that was a silly question in any case). - Can the calculated energies of the same complex with different spin states be compared directly or is the spin-pairing-energy missing to some extend? Here the opinions seem to differ a little bit. As far as I have understood, energies of different spin states can be compared, i.e. the spin pairing energy is included in the calculated energies. On the other hand, single-determinant DFT-methods seem to have problems describing lower spin states and the relative energies (though they can be compared in principle) are rather qualitative up to wrong. Multi-configuration methods were proposed to give better results. Thanks again for the responses. Hein -- Frank (Hein) Schaper - AG Brintzinger - Universitaet Konstanz email : Frank.Schaper@uni-konstanz.de - Frank@Schaper.com mail@FrankSchaper.de web : www.FrankSchaper.de s-mail : Frank Schaper - AG Brintzinger - Universitaetsstr. 10 78434 Konstanz From chemistry-request@server.ccl.net Sun Jun 23 16:25:46 2002 Received: from mail.chem.tamu.edu ([165.91.176.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5NKPkQ01481 for ; Sun, 23 Jun 2002 16:25:46 -0400 Received: from [165.91.6.248] (account ) by mail.chem.tamu.edu (CommuniGate Pro WebUser 3.5.2) with HTTP id 1671271 for ; Sun, 23 Jun 2002 15:26:10 -0500 From: "Yubo Fan" Subject: Atlas for P4 and G98 To: chemistry@ccl.net X-Mailer: CommuniGate Pro Web Mailer v.3.5.2 Date: Sun, 23 Jun 2002 15:26:10 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 8bit Hi, everyone, I tried to compile G98A11 with ATLAS for P4 downloaded online but failed while I succeeded with ATLAS for P3 on the G98A11 CD-ROM. My Fortran compiler is PGI F77. Any advice to compiling G98A11 with ATLAS for P4? Thanks in advance. Yubo From chemistry-request@server.ccl.net Sun Jun 23 17:31:28 2002 Received: from ivory.trentu.ca ([192.75.12.103]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5NLVSQ02413 for ; Sun, 23 Jun 2002 17:31:28 -0400 Received: from trentu.ca ([206.248.117.30]) by trentu.ca (PMDF V5.2-32 #37862) with ESMTP id <01KJA11Q4UIS000GSB@trentu.ca> for chemistry@ccl.net; Sun, 23 Jun 2002 17:31:26 EST Date: Sun, 23 Jun 2002 17:33:33 -0400 From: elewars Subject: AIM and semiempirical To: chemistry@ccl.net Message-id: <3D163EAD.6549B0D4@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.79 [en] (WinNT; U) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en 2002 June 23 Hello, Have there been attempts to use semiempirical wavefunctions (e.g. AM1, PM3) for, or as starting points for, AIM analysis? Thanks. E. Lewars ==== From chemistry-request@server.ccl.net Sun Jun 23 21:02:58 2002 Received: from hotmail.com ([64.4.15.196]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5O12wQ19933 for ; Sun, 23 Jun 2002 21:02:58 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sun, 23 Jun 2002 18:02:53 -0700 Received: from 133.11.92.210 by lw10fd.law10.hotmail.msn.com with HTTP; Mon, 24 Jun 2002 01:02:53 GMT X-Originating-IP: [133.11.92.210] From: "warau kimura" To: chemistry@ccl.net Subject: CPCM in Gaussian Date: Mon, 24 Jun 2002 10:02:53 +0900 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 24 Jun 2002 01:02:53.0630 (UTC) FILETIME=[DE873DE0:01C21B1A] Dear all, I would like to ask for help. I am using CPCM model implemented in Gaussian 98 A.11 to do geometry optimization calculation. However, the following message appears in the output file and it is very difficult to get convergent. How can I solve this problem? Thanks a lot. Warning: nuclear charge 365 neglected Warning: nuclear charge 510 neglected Warning: electronic charge 365 neglected Warning: electronic charge 510 neglected Yours Sincerely, Kimura The Department of Quantum Engineering and Systems Sciences The University of Tokyo Japan _________________________________________________________________ MSN Photos is the easiest way to share and print your photos: http://photos.msn.com/support/worldwide.aspx From chemistry-request@server.ccl.net Sun Jun 23 21:29:28 2002 Received: from ns1.scripps.edu ([192.42.82.59]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5O1TSQ20421 for ; Sun, 23 Jun 2002 21:29:28 -0400 Received: from antigen.scripps.edu (antigen.scripps.edu [137.131.200.100]) by ns1.scripps.edu (8.11.6/TSRI-4.2rx) with SMTP id g5O1TSJ27252 for ; Sun, 23 Jun 2002 18:29:28 -0700 (PDT) Received: from relay1.scripps.edu(137.131.200.29) by antigen.scripps.edu via csmap id 18471; Sun, 23 Jun 2002 18:24:33 -0700 (PDT) Received: from goliath.scripps.edu (goliath.scripps.edu [137.131.108.88]) by relay1.scripps.edu (8.11.6/TSRI-4.2.1rAV) with ESMTP id g5O1THe06564; Sun, 23 Jun 2002 18:29:17 -0700 (PDT) Received: from aaron (aaron [137.131.108.91]) by goliath.scripps.edu (SGI-8.9.3/TSRI-3.0.1) with SMTP id SAA13360; Sun, 23 Jun 2002 18:29:16 -0700 (PDT) Message-Id: <200206240129.SAA13360@goliath.scripps.edu> Date: Sun, 23 Jun 2002 18:29:16 -0700 (PDT) From: Michel Sanner Reply-To: Michel Sanner Subject: Re: CCL:'AutodockTools' translational control (fwd) To: sherron@exchange.fullerton.edu, CHEMISTRY@ccl.net Cc: rhuey@scripps.edu, sanner@scripps.edu, garrett@scripps.edu MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: Pv6gSSeSKx+sTOLZ/WHLEw== X-Mailer: dtmail 1.3.0 @(#)CDE Version 1.4.2 SunOS 5.8 sun4u sparc > Date: Sat, 22 Jun 2002 22:02:15 -0700 > From: "Garrett M. Morris" > To: Ruth Huey , Michel Sanner > Subject: CCL:'AutodockTools' translational control (fwd) > MIME-Version: 1.0 > > > ---------- Forwarded message ---------- > Date: Thu, 20 Jun 2002 09:21:20 -0700 > From: "Herron, Steven" > To: CHEMISTRY@ccl.net > Subject: CCL:'AutodockTools' translational control > > > > Dear CCLers, > > How do you control the translation of a molecule in the AUTODOCKTOOLS viewer? I can rotate the molecule with the right mouse button and zoom in and out ( right Mouse button), but how do you control translation? > modifidier button action None left Picking None midle Rotate None right Trsanlate XY Shift midle Scale Shift Right Translate Z if you only have 2 buttons the 3rd one can ususally be emullated by clicking both buttons at the same time. Left vutton : Pickig > Is there a user guide/manual for the autodocktools viewer? There seems to be a number of additional features and menus that are not related to autodock 3.0 and are not intuitive (at least to me :). > I bieleve that this unformation is avaialble on the ATD tutotial: http://www.scripp.sedu/~sanner/python/adt/Tutorioal/index.html -michel > Steven Herron > sherron@fullerton.edu > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > ----------------------------------------------------------------------- Michel F. Sanner Ph.D. The Scripps Research Institute Assistant Professor Department of Molecular Biology 10550 North Torrey Pines Road Tel. (858) 784-2341 La Jolla, CA 92037 Fax. (858) 784-2860 sanner@scripps.edu http://www.scripps.edu/sanner -----------------------------------------------------------------------