From chemistry-request@www.ccl.net Fri Oct 2 05:52:08 1998 Received: from fax.ceniai.inf.cu (fax.ceniai.inf.cu [169.158.128.146]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA21607 Fri, 2 Oct 1998 05:52:06 -0400 (EDT) Received: from ceniai.inf.cu by fax.ceniai.inf.cu with esmtp (Smail3.2) id m0zP1qs-000OgEC; Fri, 2 Oct 1998 05:50:18 -0400 (CDT) Received: from isctn.edu.cu by ceniai.inf.cu with bsmtp (Smail3.2) id m0zP21V-000BCfC; Fri, 2 Oct 1998 06:01:17 -0400 (CDT) Received: from isctn.edu.cu by ctncom.isctn.edu.cu with smtp (Smail3.1.29.1 #72) id m0zOiFu-000BQiC; Thu, 1 Oct 98 12:54 GMT Received: from ISCTN/SpoolDir by isctn.edu.cu (Mercury 1.13); Thu, 1 Oct 98 12:47:55 +0500 Received: from SpoolDir by ISCTN (Mercury 1.13); Thu, 1 Oct 98 12:47:55 +0500 From: "Pavel Melo" To: "CHEMISTRY@www.ccl.net" Date: Thu, 1 Oct 1998 12:47:40 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=ISO-8859-1 Subject: Tannis structure Priority: normal X-mailer: Pegasus Mail for Windows (v2.31) Message-ID: <4714222A0D@isctn.edu.cu> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from Quoted-printable to 8bit by www.ccl.net id FAA21608 Hello Srs I am interesting in parameterizing Tannin acid. I donīt want paramters, only want any information about this, or at least his macroscopic formula. Thanks in advance ''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''' Pavel Melo Cala ISCTN From chemistry-request@www.ccl.net Fri Oct 2 10:34:56 1998 Received: from sol.cc.u-szeged.hu (root@sol.cc.u-szeged.hu [160.114.8.24]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA24852 Fri, 2 Oct 1998 10:34:50 -0400 (EDT) Received: from [160.114.32.7] by sol.cc.u-szeged.hu (8.8.8+Sun/SMI-SVR4) id QAA01442; Fri, 2 Oct 1998 16:34:37 +0200 (MET DST) Date: Fri, 2 Oct 98 16:36:18 CST From: "Domotor Gyula" Message-Id: <18132.domotor@chem.u-szeged.hu> X-Minuet-Version: Minuet1.0_Beta_11 Reply-To: X-POPMail-Charset: IBM 8-Bit To: chemistry@www.ccl.net Subject: Benchmark data for Pentium II 300 MHz Dear CCLers, we would like to buy a computer containing processor Pentium II of 300 MHz frequency. An ab initio program will be used for calculation under Windows 98 operation system. Can anybody inform me the about the relative speed of the calculation (the Winchester will be 5 GB) if the RAM is choosed 32 MB, 64 MB and 128 MB, respectively. The scratch file will be so large as possible. Thank you very much your help Gyula Gyula Domotor Attila Jozsef University Szeged Institut of Physical Chemistry Tel.:(62)454-000/3608 H-6701 Szeged, POB 105 From chemistry-request@www.ccl.net Fri Oct 2 12:32:18 1998 Received: from risky3.thchem.siu.edu (risky3.thchem.siu.edu [131.230.89.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA25714 Fri, 2 Oct 1998 12:32:08 -0400 (EDT) Received: from localhost (tapas@localhost) by risky3.thchem.siu.edu (AIX4.2/UCB 8.7/8.7) with SMTP id LAA17682 for ; Fri, 2 Oct 1998 11:35:43 -0500 (CDT) Date: Fri, 2 Oct 1998 11:35:43 -0500 (CDT) From: Tapas Kar To: "Comp. Chem. List" Subject: Risc/Silicon Graphics/multiprocessor PC/Digital ... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Everybody, We are planning to buy a box who shall be fully dedicated for Gaussian94/98 jobs and can handle(in good manner) large molecules(50-100atoms) with say 300+ basis sets. How fast are the multiprocessor PC with Linux compared to others say Risc/Silicon Graphics/Digital Alpha/ or other(???)? Budget is within 30-35K. Looking for your suggestion. Thanks, Tapas -------------------------------------------- Tapas Kar, Ph. D Asst. Scientist/Asst. Professor (Adjunct) Forestry Bldg 118 Department of Chemistry Southern Illinois University at Carbondale Illinois 62901-4409 Fax: (618) 453 6408 Tel: (618) 453 6433(Lab) 6485(Office) -------------------------------------------- From chemistry-request@www.ccl.net Fri Oct 2 13:18:17 1998 Received: from romeo.ic.ac.uk (romeo.ic.ac.uk [155.198.5.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA25923 Fri, 2 Oct 1998 13:18:14 -0400 (EDT) Received: from oban.cc.ic.ac.uk [155.198.5.28] by romeo.ic.ac.uk with smtp (Exim 1.62 #1) id 0zP8pv-0002Jz-00; Fri, 2 Oct 1998 18:17:47 +0100 Received: from mtcmsag1.mt.ic.ac.uk ([155.198.96.22] helo=mtcmsa.mt.ic.ac.uk ident=root) by oban.cc.ic.ac.uk with smtp (Exim 1.90 #1) for chemistry@www.ccl.net id 0zP8pu-0000eE-00; Fri, 2 Oct 1998 18:17:46 +0100 Received: from afmimage.mt.ic.ac.uk by mtcmsa.mt.ic.ac.uk (5.x/4.1) id AA09227; Fri, 2 Oct 1998 18:17:44 +0100 Message-Id: <3.0.5.32.19981002180623.008a42a0@icex5.cc.ic.ac.uk> X-Sender: ic\seth\s.hogg@icex5.cc.ic.ac.uk X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Fri, 02 Oct 1998 18:06:23 +0000 To: chemistry@www.ccl.net From: Simon Hogg Subject: simple calc. problem? Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I have a small problem with some (unnamed) software. I wonder if someone can repeat the calculation (hopefully on a variety of software). It takes less than 3 seconds! I'm looking at 'Modern Quantum Chemistry' by Szabo and Ostlund (the 1996 Dover Edition), page 192, table 3.12 (SCF total energies of N2 and CO with standard basis sets. All numbers are in a.u (Hartrees) All my calculations agree (to +- 0.001 Hartrees) EXCEPT for the total energy of N2 (dinitrogen) at the STO-3G level with a bond length of 2.074 Bohrs = 1.09756 Angstroms. The book gives the energy as -107.496 but I calculate it as -106.7659. Could someone do the calculation and tell me what software they used? Thanks in advance -- Simon Hogg, Imperial College, London, UK Tel. +44 171 589 5111 ext. 56721 Fax. +44 171 584 3194 Email: s.hogg@ic.ac.uk Glass-List: glass-list@ic.ac.uk PGP: Key ID 0x4C048B49 Send "get public key" as subject for key FingerPrint B9C7 4E40 C73D 0E15 15E0 D6C6 79C4 AB59 4C04 8B49 From chemistry-request@www.ccl.net Fri Oct 2 14:12:12 1998 Received: from apsu02.apsu.edu (apsu02.apsu.edu [198.146.56.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA26557 Fri, 2 Oct 1998 14:12:11 -0400 (EDT) Received: from gostowskir.apsu.edu by APSU02.APSU.EDU (PMDF V5.1-4 #16785) with ESMTP id <01J2HVJSTNPS0032C4@APSU02.APSU.EDU> for chemistry@www.ccl.net; Fri, 2 Oct 1998 13:09:00 CST Date: Fri, 02 Oct 1998 13:14:58 -0500 From: Rudy Gostowski Subject: IFREEZ with GAMESS To: CCL LIST Message-id: <01J2HVJSUJV60032C4@APSU02.APSU.EDU> MIME-version: 1.0 X-Mailer: Microsoft Internet Mail 4.70.1161 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal Status: RO Content-Length: 266 Does anyone have an example of using IFREEZ with GAMESS ? Please send me a copy of you INPUT file. thanks, Rudy Gostowski Department of Chemistry Austin Peay State University Box 4547 Clarksville, TN 37044 931-648-7624 FAX 931-648-5996 gostowskir@apsu01.apsu.edu From chemistry-request@www.ccl.net Fri Oct 2 19:48:28 1998 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA11755 Fri, 2 Oct 1998 19:48:25 -0400 (EDT) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA18232; Fri, 2 Oct 98 16:05:33 -0700 Received: from nxt-pc.msi.com(146.202.7.237) by bioc1.msi.com via smap (V2.0) id xma018230; Fri, 2 Oct 98 16:05:24 -0700 Message-Id: <3.0.3.32.19981002160502.006b7328@146.202.6.218> Date: Fri, 02 Oct 1998 16:05:02 -0700 To: chemistry@www.ccl.net From: Noppawan Tanpipat Subject: New release of DMol3 v3.8 I am writing to inform you of the new release of DMol3 3.8. DMol3 is a density functional theory (DFT) package from Molecular Simulations Inc (MSI). Within one package DMol3 offers a broad range of capabilities for molecules, solutions, surfaces, and solids (with periodic boundary conditions). DMol3 is seamlessly integrated into the Cerius2 User Interface where one can take advantage of a full range of capabilities, including building, visualization and analysis. The new features in DMol3 3.8 include COSMO solvation model and COSMO-RS for prediction of thermodynamic properties of liquids, DFT Molecular Dynamics and Simulated Annealing, and effective core potentials. Performance improvements include a 4x improvement in geometry optimization time, and up to a 40x improvement in the speed of Harris functional calculations. The new release of DMol3 is now available for several hardware platforms including Silicon Graphics (IRIX), IBM RS/6000 (AIX). For more detailed information on all the features of DMol3 3.8 and additional information about MSI, visit our web site at http://www.msi.com. Noppawan Tanpipat, Ph.D., Product Specialist, Quantum Chemistry, Molecular Simulations Inc., 9685 Scranton Road San Diego, CA 92121 Tel: (619) 799-5332, Fax: (619) 458-0136, E-mail: nxt@msi.com From chemistry-request@www.ccl.net Fri Oct 2 23:19:01 1998 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id XAA12659 Fri, 2 Oct 1998 23:18:57 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA12619; Sat, 3 Oct 98 11:17:01 -0700 Date: Sat, 3 Oct 1998 11:17:00 -0700 (PDT) From: Fenglou Mao To: Adrian Turjanski Cc: chemistry@www.ccl.net Subject: Re: CCL:linux memory availability In-Reply-To: <36110F22.50DB4B9E@q1.fcen.uba.ar> Message-Id: Dear Adrian, When you use "top", how much total memory did the machine tell you? If it is 64M, then you should: 1. add" append mem=128M " in /etc/lilo.conf 2. run "lilo" 3. restart linux. Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From chemistry-request@www.ccl.net Sun Oct 4 18:01:59 1998 Received: from jason02.u.washington.edu (root@jason02.u.washington.edu [140.142.76.8]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA17826 Sun, 4 Oct 1998 18:01:58 -0400 (EDT) Received: from saul2.u.washington.edu (mathomps@saul2.u.washington.edu [140.142.56.21]) by jason02.u.washington.edu (8.8.4+UW97.07/8.8.4+UW98.06) with ESMTP id PAA37424 for ; Sun, 4 Oct 1998 15:01:59 -0700 Received: (from mathomps@localhost) by saul2.u.washington.edu (8.8.4+UW97.07/8.8.4+UW98.06) id PAA18037 for chemistry@www.ccl.net; Sun, 4 Oct 1998 15:01:59 -0700 (PDT) Date: Sun, 4 Oct 1998 15:01:59 -0700 (PDT) From: Mark Thompson Message-Id: <199810042201.PAA18037@saul2.u.washington.edu> To: chemistry@www.ccl.net Subject: New ArgusLab on web: features added. There is a newer build of ArgusLab 1.0 beta (build 2) on the web. New features: 1. Now runs on Windows 95/98 in addition to NT 4.0. 2. SCRF solvent model for INDO/s electronic excited states. http://weber.u.washington.edu/~mathomps/ArgusLab/index.html enjoy, Mark Thompson mathomps@u.washington.edu From chemistry-request@www.ccl.net Mon Oct 5 13:16:53 1998 Received: from jason05.u.washington.edu (root@jason05.u.washington.edu [140.142.78.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA24960 Mon, 5 Oct 1998 13:16:52 -0400 (EDT) Received: from saul9.u.washington.edu (mathomps@saul9.u.washington.edu [140.142.82.7]) by jason05.u.washington.edu (8.8.4+UW97.07/8.8.4+UW98.06) with ESMTP id KAA22308 for ; Mon, 5 Oct 1998 10:16:52 -0700 Received: (from mathomps@localhost) by saul9.u.washington.edu (8.8.4+UW97.07/8.8.4+UW98.06) id KAA09008 for chemistry@www.ccl.net; Mon, 5 Oct 1998 10:16:51 -0700 (PDT) Date: Mon, 5 Oct 1998 10:16:51 -0700 (PDT) From: Mark Thompson Message-Id: <199810051716.KAA09008@saul9.u.washington.edu> To: chemistry@www.ccl.net Subject: ArgusLab website correction Sorry that my posting yesterday had the incorrect web address for ArgusLab. Here is the posting, with the correct website. There is a newer build of ArgusLab 1.0 beta (build 2) on the web. New features: 1. Now runs on Windows 95/98 in addition to NT 4.0. 2. SCRF solvent model for INDO/s electronic excited states. http://weber.u.washington.edu/~mathomps/ArgusLab/index.htm enjoy, Mark Thompson mathomps@u.washington.edu