From hartmann@ccc.uni-erlangen.de Mon Jan 26 04:17:37 1998 Received: from faui45.informatik.uni-erlangen.de for hartmann@ccc.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id DAA13709; Mon, 26 Jan 1998 03:48:24 -0500 (EST) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by faui45.informatik.uni-erlangen.de (8.8.8/8.1.16-FAU) with ESMTP id JAA07114 for ; Mon, 26 Jan 1998 09:48:20 +0100 (MET) Received: from picard (hartmann@picard.organik.uni-erlangen.de [131.188.128.100]) by derioc1.organik.uni-erlangen.de (8.8.7/8.1.30-FAU) with SMTP id JAA01833 for ; Mon, 26 Jan 1998 09:48:15 +0100 (GMT-1:00) Sender: hartmann@organik.uni-erlangen.de Message-ID: <34CC5B45.112D7135@ccc.uni-erlangen.de> Date: Mon, 26 Jan 1998 10:45:41 +0100 From: Michael Hartmann Organization: Computer-Chemie-Centrum X-Mailer: Mozilla 3.04Gold (X11; I; Linux 2.0.32 i486) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: DFT_on_PCs Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, does anybody know something about ab-initio and/or DFT programs running on WinNT/Win95 - PCs. I will post a list of all replies. -- ******************************************************************* * Michael Hartmann Computer-Chemie-Centrum and * * Dipl.-Chem. (univ.) Institut.fuer.Anorganiche Chemie * * Univ. Erlangen-Nuernberg * * Tel.: (0)9131-856938 Fax : (0)9131-856565 * * URL: http://www.ccc.uni-erlangen.de/clark/hartmann/ * ******************************************************************* From jsl@virgil.ruc.dk Mon Jan 26 04:45:50 1998 Received: from emma.ruc.dk for jsl@virgil.ruc.dk by www.ccl.net (8.8.3/950822.1) id DAA13720; Mon, 26 Jan 1998 03:56:58 -0500 (EST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by emma.ruc.dk (8.8.8/8.8.8) with ESMTP id KAA23963 for ; Mon, 26 Jan 1998 10:03:09 +0100 (MET) Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 26 Jan 98 09:55:08 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 26 Jan 98 09:55:03 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@www.ccl.net Date: Mon, 26 Jan 1998 09:54:55 +0100 Subject: CCL: Molecular Graphics (AutoCAD.DXF) Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: Dear Netters! On behalf of a colleague, I submit the following request: Please, inform on molecular graphics programs that are able to export 3D molecular structures in the AutoCAD.DXF format. Thanks a lot! Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From wibke@theochem.uni-duesseldorf.de Mon Jan 26 06:17:34 1998 Received: from lithium.theochem.uni-duesseldorf.de for wibke@theochem.uni-duesseldorf.de by www.ccl.net (8.8.3/950822.1) id GAA14121; Mon, 26 Jan 1998 06:05:16 -0500 (EST) Received: from caesium.theochem.uni-duesseldorf.de (caesium.theochem.uni-duesseldorf.de [134.99.82.7]) by lithium.theochem.uni-duesseldorf.de (8.8.8/8.8.8) with ESMTP id MAA05805; Mon, 26 Jan 1998 12:05:10 +0100 (MET) From: Wibke Sudholt Received: (from wibke@localhost) by caesium.theochem.uni-duesseldorf.de (8.8.8/8.8.8) id MAA27584; Mon, 26 Jan 1998 12:05:10 +0100 (MET) Date: Mon, 26 Jan 1998 12:05:10 +0100 (MET) Message-Id: <199801261105.MAA27584@caesium.theochem.uni-duesseldorf.de> To: TAPASKAR@SIUCVMB.SIU.EDU Subject: Re: CCL:Problem with excited state caln. with MOLCAS Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-MD5: lezP3U0nYJRhoZcFCArUZA== On Thu, 22 Jan 98 10:36:56 CST, Tapas Kar, Ph.D, Asst. Scientist wrote: > I am interested to calculate the S1/T1 states of Malonaldehyde. > But I got some problem > to get a pure S1 state. I had to take an average of two states. The > input and part of the RASSCF output are enclosed. In this particular > input I took the 50-50 average. An average of 10-90 or 90-10 does not > lead to a pure S1 state. By pure S1 state I mean, the weight of the > configuration 17 of root 2 should be greater than 0.9. And alaways I > am getting a value in the range of 0.72 - 0.77. > > configuration 17 coefficient .872244 weight .760810 ( 3:1: 2: 2) > symmetry 1 1 2 2 2 2 2 > occupation 2 0 2 1 1 0 0 > spin-coupling 3 0 3 1 2 0 0 > > Natural orbitals and occupation numbers for root 2 > Occupation numbers for symmetry 1 > 1.971424 .028050 > Occupation numbers for symmetry 2 > 1.932725 1.375825 .629482 .054140 .008354 > > values in 2nd and 3rd col. of symmetry 2 should be arround 1.0 instead > of 1.37 and 0.63. > Please suggest me how I can improve the result. > Thanks for your attention and cooperation, > > Tapas Kar Hello, I am not an expert in solving such problems, but as I am also doing CASSCF calculations on excited state molecules with MOLCAS perhaps I can help you with some of my observations: At first I want to ask you why "the weight of the configuration 17 of root 2 should be greater than 0.9". This configuration seem to be the much leading configuration and I also often obtain strong mixing in exited states (similar for occupation numbers). Second, I sometimes get different CASSCF results when starting from different input orbitals (SCF orbitals, CASSCF orbitals from other calculations, ...) because the wavefunction converges to different minima. This is especially the case when one can not distinguish between sigma and pi orbitals as wild orbital rotations of the far wing orbitals occur. Third, perhaps try out a calculation of a single state without a state average (I do not know if it will help). Also, is there perhaps a remarkable change of the occupation numbers when you calculate the CASPT2 corrections? Then you should play around with the active space. At last, maybe also try to change the basis set (I do not know what influence this has). Hopefully, some of my suggestions can help you. Best wishes Dipl.-Chem. Wibke Sudholt Institute of Theoretical Chemistry Heinrich-Heine-University Duesseldorf, Germany wibke@theochem.uni-duesseldorf.de From mtorok@kosice.upjs.sk Mon Jan 26 08:17:38 1998 Received: from kosice.upjs.sk for mtorok@kosice.upjs.sk by www.ccl.net (8.8.3/950822.1) id HAA14711; Mon, 26 Jan 1998 07:58:52 -0500 (EST) Received: (from mtorok@localhost) by kosice.upjs.sk (8.8.8/8.8.8) id NAA23550; Mon, 26 Jan 1998 13:52:26 +0100 (MET) Date: Mon, 26 Jan 1998 13:52:26 +0100 (MET) From: Marcel Torok To: chemistry@www.ccl.net Subject: GAMESS under Alpha Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I would like to move GAMESS from our old Convex to new DEC/ALPHA running under Digital UNIX V4.0C. Unfortunately, we haven't Fortran compiler on this box. Is it possible to use g77? If not, is it possible to move only binaries from somebody who use it on the same machines? Thanks Marcel Torok ---------------------------------------------------------------------------- Marcel Torok Department of Organic Chemistry mtorok@kosice.upjs.sk University of P. J. Safarik Moyzesova 11 040 01 KOSICE Slovakia From karl.irikura@nist.gov Mon Jan 26 09:08:05 1998 Received: from email.nist.gov for karl.irikura@nist.gov by www.ccl.net (8.8.3/950822.1) id IAA15018; Mon, 26 Jan 1998 08:18:28 -0500 (EST) Received: from bratsche (bratsche.nist.gov [129.6.194.154]) by email.nist.gov (8.8.5/8.8.5) with SMTP id IAA00965 for ; Mon, 26 Jan 1998 08:16:59 -0500 (EST) Message-Id: <3.0.5.32.19980126080817.00544be0@mailserver3.nist.gov> X-Sender: irikura@mailserver3.nist.gov X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Mon, 26 Jan 1998 08:08:17 -0500 To: chemistry@www.ccl.net From: Karl Irikura Subject: Notice of meeting this summer Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear colleagues, There will be a NATO Advanced Study Institute on "ENERGETICS OF STABLE MOLECULES AND REACTIVE INTERMEDIATES" in Castelo Branco, PORTUGAL, July 14 - 24, 1998. Both experimental and computational methods will be addressed. For details please refer to http://webnt.ist.utl.pt/nato_asi/main.htm (Linguistic tips are available at http://www.travlang.com/languages/ ) ---------------------------------------------- Dr. Karl K. Irikura Physical and Chemical Properties Division National Institute of Standards and Technology NIST 221/A111 Gaithersburg, MD 20899 voice: 301-975-2510 fax: 301-869-4020 e-mail: karl.irikura@nist.gov http://www.nist.gov/compchem/ ---------------------------------------------- From becktl@email.uc.edu Mon Jan 26 19:08:02 1998 Received: from email.uc.edu for becktl@email.uc.edu by www.ccl.net (8.8.3/950822.1) id SAA03059; Mon, 26 Jan 1998 18:13:11 -0500 (EST) Received: from tbone.che.uc.edu (tbone.che.uc.edu [129.137.72.41]) by email.uc.edu (8.8.6/8.8.6) with ESMTP id SAA00688 for ; Mon, 26 Jan 1998 18:12:50 -0500 (EST) Message-ID: <34CD18EF.A04D0A48@email.uc.edu> Date: Mon, 26 Jan 1998 18:14:55 -0500 From: "Thomas L. Beck" Organization: University of Cincinnati X-Mailer: Mozilla 4.01 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Departmental Computing and Linux X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I would be interested in obtaining information on academic departmental computing facilities (especially chemistry) which have Pentium PCs running Linux for at least a portion of their workstations. I am most interested in whether people have had success running molecular modeling codes such as CHARMM and AMBER and quantum chemistry codes like Gaussian or GAMESS. Also, what visualization codes were used, and were the 'users' in the department happy with these packages running on Linux? This would include Beowulf type clusters but also single processor set-ups. Thanks. Tom Beck -- Thomas L. Beck | http://bessie.che.uc.edu/tlb/beck.html Department of Chemistry | email:becktl@email.uc.edu University of Cincinnati | phone: 513-556-4886 Cincinnati, OH 45221-0172 | fax: 513-556-9239