From XIANZ@ASUCHM.LA.ASU.EDU Fri May 13 00:53:53 1994 Received: from ASUCHM.LA.ASU.EDU for XIANZ@ASUCHM.LA.ASU.EDU by www.ccl.net (8.6.4/930601.1506) id AAA07016; Fri, 13 May 1994 00:12:45 -0400 From: Date: Thu, 12 May 1994 21:11:54 -0700 (MST) To: chemistry@ccl.net Message-Id: <940512211154.3f63@ASUCHM.LA.ASU.EDU> Subject: Erroneous write when running Gaussian 92 Hi, I got a problem with running Gaussian 92 on RS6k. The following is the part of the output. Is there anyone who had such a problem or could give me some sugestions to overcome it? Thank you in advance! ------------------------------------------------------------------ Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 154 basis functions 304 primitive gaussians 44 alpha electrons 44 beta electrons nuclear repulsion energy 748.7087906731 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.440D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Out2e will use a cutoff of 1.00D-10 Standard cutoffs selected in Shell. 8744872 integrals produced for a total of 8744872. SHELL: FMTGEN WAS CALLED 484606 TIMES. Enter DskHGP, NBasis= 154. Generating unsorted Raff 1 combos Use symmetry via Dacre-Elder procedure. NGot= 2000000 Memory for HGP= 1858928 Memory for Sort= 0. Out2e will use a cutoff of 1.00D-10 Erroneous write. write 471040 instead of 1048576. fd = 6 --------------------------------------------------------------------- X Gu Department of chemistry Arizona State University xianz@asuchm.la.asu.edu From young@semi.korea.ac.kr Fri May 13 03:53:55 1994 Received: from han.hana.nm.kr for young@semi.korea.ac.kr by www.ccl.net (8.6.4/930601.1506) id DAA07998; Fri, 13 May 1994 03:17:33 -0400 Received: from kuccgx.korea.ac.kr by han.hana.nm.kr (4.1/KUM-0.1) id AA28028; Fri, 13 May 94 16:13:23 KST Received: from semi.korea.ac.kr by kuccgx.korea.ac.kr (AIX 3.2/UCB 5.64/4.03) id AA09382; Fri, 13 May 1994 16:16:54 -1500 Received: by semi.korea.ac.kr (4.1/SMI-4.1) id AA01594; Fri, 13 May 94 16:17:08 KDT From: young@semi.korea.ac.kr (Hyun Su Kim) Message-Id: <9405130617.AA01594@semi.korea.ac.kr> Subject: MD simulation discussion mate! To: chemistry@ccl.net Date: Fri, 13 May 94 16:17:07 GMT+9:00 X-Mailer: ELM [version 2.4dev PL32] Dear Netters, I want to get the E-mail list of following subject. subject: 1. Molecular Dynamic simulation (program also) 2. Mote Carlo simulation (program also) Please send me the list. I want to know also the FTP sites which have public simulation program and its source code. It was so difficult to find it myself, so I decide to write this mail. ----------------------------------------------------------------------- Notice: I am searching discussion mate about above subject. Please send me mail, if you want. ----------------------------------------------------------------------- Real name: Hyun Su, Kim Address : Korea University graduate school, anam dong, songbuk gu, Seoul, Korea E-mail : young@semi.korea.ac.kr ----------------------------------------------------------------------- From chp1aa@surrey.ac.uk Fri May 13 07:53:58 1994 Received: from mail-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.4/930601.1506) id HAA08918; Fri, 13 May 1994 07:07:57 -0400 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP using (PP) id <08275-0@mail-server.surrey.ac.uk>; Fri, 13 May 1994 12:05:51 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA27505; Fri, 13 May 1994 12:05:51 +0100 From: Mr Andrew D Allen Message-Id: <9405131105.AA27505@central.surrey.ac.uk> Subject: Heats of formation from Molecular Mechanics To: chemistry@ccl.net Date: Fri, 13 May 94 12:05:50 BST Mailer: Elm [revision: 70.85] A colleague of mine is doing a series of studies on some molecules and wants to obtain a value of Heat of Formation from steric / strain energies from molecular mechanics methods. She doesn't want to spend expensive time and resources doing Semi-empirical work for these molecules. Any help or pointers welcome Andy -- ############################################################################### Structural and Computation Chemistry Group_________chp1aa@uk.ac.surrey - JANET. Department of Chemistry____________________________phone_______+44(483)-259591. University of Surrey_______________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK_____________________ftp____________131.227.110.2 ############################################################################### From sverdlik@trinity.tc.cornell.edu Fri May 13 08:53:59 1994 Received: from trinity.tc.cornell.edu for sverdlik@trinity.tc.cornell.edu by www.ccl.net (8.6.4/930601.1506) id IAA09568; Fri, 13 May 1994 08:50:25 -0400 Received: by trinity.tc.cornell.edu (AIX 3.2/UCB 5.64/4.03) id AA40926; Fri, 13 May 1994 08:50:10 -0400 Message-Id: <9405131250.AA40926@trinity.tc.cornell.edu> To: Subject: Re: CCL:Erroneous write when running Gaussian 92 In-Reply-To: Your message of "Thu, 12 May 94 21:11:54 PDT." <940512211154.3f63@ASUCHM.LA.ASU.EDU> Reply-To: Daniel Ira Sverdlik Cc: chemistry@ccl.net, Daniel Sverdlik Return-Receipt-To: sverdlik@tc.cornell.edu Date: Fri, 13 May 94 08:50:10 -0400 From: Daniel Ira Sverdlik Typically the erroneous write error message indicates that you have run out of disk space. Daniel Ira Sverdlik Technical Consultant, Cornell Theory Center -------- > Hi, > I got a problem with running Gaussian 92 on RS6k. The following > is the part of the output. Is there anyone who had such a problem or > could give me some sugestions to overcome it? Thank you in advance! > > ------------------------------------------------------------------ > Integral buffers will be 262144 words long. > Raffenetti 1 integral format. > Two-electron integral symmetry is turned on. > 154 basis functions 304 primitive gaussians > 44 alpha electrons 44 beta electrons > nuclear repulsion energy 748.7087906731 Hartrees. > One-electron integrals computed using PRISM. > The smallest eigenvalue of the overlap matrix is 1.440D-03 > DipDrv: MaxL=4. > DipDrv: will hold 34 matrices at once. > Out2e will use a cutoff of 1.00D-10 > Standard cutoffs selected in Shell. > 8744872 integrals produced for a total of 8744872. > SHELL: FMTGEN WAS CALLED 484606 TIMES. > Enter DskHGP, NBasis= 154. > Generating unsorted Raff 1 combos > Use symmetry via Dacre-Elder procedure. > NGot= 2000000 Memory for HGP= 1858928 Memory for Sort= 0. > Out2e will use a cutoff of 1.00D-10 > Erroneous write. write 471040 instead of 1048576. > fd = 6 > --------------------------------------------------------------------- > > X Gu > Department of chemistry > Arizona State University > xianz@asuchm.la.asu.edu > From vijaya@chem.psu.edu Fri May 13 10:54:07 1994 Received: from psuvax1.cse.psu.edu for vijaya@chem.psu.edu by www.ccl.net (8.6.4/930601.1506) id KAA11295; Fri, 13 May 1994 10:27:38 -0400 Received: by psuvax1.cse.psu.edu via suspension id <292884>; Fri, 13 May 1994 10:27:24 -0400 Received: by psuvax1.cse.psu.edu via suspension id <292902>; Fri, 13 May 1994 10:25:28 -0400 Received: from portal.chem.psu.edu ([128.118.30.200]) by psuvax1.cse.psu.edu with SMTP id <292861>; Fri, 13 May 1994 10:19:51 -0400 Received: from felix.chem.psu.edu by portal.chem.psu.edu (AIX 3.2/UCB 5.64/RS6000-Server-1.0) id AA21633; Fri, 13 May 1994 10:12:27 -0400 Received: by felix.chem.psu.edu (4.0/Client-1.0) id AA03555; Fri, 13 May 94 10:12:52 EDT Date: Fri, 13 May 1994 10:12:52 -0400 From: "Vijaya Kumar Pidugu" Message-Id: <9405131412.AA03555@felix.chem.psu.edu> To: chemistry@ccl.net Subject: zeolite Hi, Is there an ftp site to obtain the geometries of zeolites. I need the coordinates of the atoms. Thanks vijaya@chem.psu.edu From system@alchemy.chem.utoronto.ca Fri May 13 11:22:37 1994 Received: from alchemy.chem.utoronto.ca for system@alchemy.chem.utoronto.ca by www.ccl.net (8.6.4/930601.1506) id KAA11030; Fri, 13 May 1994 10:05:53 -0400 Received: from localhost (system@localhost) by alchemy.chem.utoronto.ca (8.6.4/8.6.4) id KAA25505 for chemistry@ccl.net; Fri, 13 May 1994 10:05:33 -0400 Date: Fri, 13 May 1994 10:05:33 -0400 From: System Admin (Mike Peterson) Message-Id: <199405131405.KAA25505@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: Re: CCL:Erroneous write when running Gaussian 92 This error is almost always caused by the disk filling up (no free space). First thing to try is to use 'scf=direct' if you can. You can try moving /g92/scratch to a disk with more disk space, or split your %rwf/%int files between disks by giving them explicit names, or you may have to buy a big disk to run large G92 calculations. Mike. From bbesler@ouchem.chem.oakland.edu Fri May 13 11:55:17 1994 Received: from ouchem.chem.oakland.edu for bbesler@ouchem.chem.oakland.edu by www.ccl.net (8.6.4/930601.1506) id LAA12550; Fri, 13 May 1994 11:46:22 -0400 Received: by ouchem.chem.oakland.edu (5.57/Ultrix3.0-C) id AA02946; Fri, 13 May 94 11:46:15 -0400 Date: Fri, 13 May 94 11:46:15 -0400 From: bbesler@ouchem.chem.oakland.edu (Brent H. Besler) Message-Id: <9405131546.AA02946@ouchem.chem.oakland.edu> To: chemistry@ccl.net Subject: I/O and Gaussian 9x I am working with Dr. H. B. Schlegel at Wayne State University to configure and optimal system for doing Gaussian 9x calculations on IBM RS/6000's The program is highly I/O limited on post-SCF calculations such as QCISD, MP4, etc. We have tried creating a logical volume on two SCSI-2 disks o with separate controllers vs. a single disk. This should pseud-stripe the disk I/O. However I find that the wall time is slightly lengthened, probably due to the logical volume manager overhead. We find that on the RS/6000's any RAM which is not being used by processes or the kernel is used as a large disk cache. I/O so far has only been improved by going to large RAM configuration like 256 Mbytes. I would like to try the following, and wonder if anyone on the net has tried with Gaussian or other ab initio codes on I/O bound jobs: 1. Using a level 0 RAID with Fast-Wide SCSI II disks(a Segate Barrcuda drive or the like). 2. I/O across a FDDI ring or ATM 100 MBPS network to a "disk farm"? From JARZECAA@ctrvax.Vanderbilt.Edu Fri May 13 12:54:04 1994 Received: from ctrvx1.Vanderbilt.Edu for JARZECAA@ctrvax.Vanderbilt.Edu by www.ccl.net (8.6.4/930601.1506) id LAA12733; Fri, 13 May 1994 11:59:31 -0400 From: Received: from ctrvax.Vanderbilt.Edu by ctrvax.Vanderbilt.Edu (PMDF V4.2-15 #3899) id <01HCADS0LATS8XQUNJ@ctrvax.Vanderbilt.Edu>; Fri, 13 May 1994 10:57:03 CDT Date: Fri, 13 May 1994 10:57:03 -0500 (CDT) Subject: the CISD in Gaussian 92 To: chemistry@ccl.net Message-id: <01HCADS0LKHE8XQUNJ@ctrvax.Vanderbilt.Edu> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Dear Netters, Does anyone know how to do the CISD calculations in Gaussian 92 for a singlet state based on UHF? It must be UHF or some other methods because the value of S^2 for my singlet is not equal to zero. Any suggestions are pleased to see. Thank You for your time and help. A.A.J. ***************************************** Andrzej A. Jarzecki Vanderbilt University Department of Chemistry Nashville, TN 37235. Telenone: 615-322-7324 e-mail: Jarzecaa@Ctrvax.Vanderbilt.Edu ***************************************** From fh@oberon.qc.ag-berlin.mpg.de Fri May 13 13:00:25 1994 Received: from oberon.qc.ag-berlin.mpg.de for fh@oberon.qc.ag-berlin.mpg.de by www.ccl.net (8.6.4/930601.1506) id MAA13045; Fri, 13 May 1994 12:13:58 -0400 Received: by oberon.qc.ag-berlin.mpg.de (AIX 3.2/UCB 5.64/4.03) id AA20979; Fri, 13 May 1994 18:13:29 +0200 From: fh@oberon.qc.ag-berlin.mpg.de (Frank Haase) Message-Id: <9405131613.AA20979@oberon.qc.ag-berlin.mpg.de> Subject: Schaefer-Horn-Ahlrichs basis sets To: chemistry@ccl.net Date: Fri, 13 May 1994 18:13:29 +0200 (MESZ) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 1249 hi carlo ! the internet number of the ftp site in karlsruhe has changed. the new number is 129.13.107.186 (tchibm3.chemie.uni-karlsruhe.de) the remaining coordinates are still o.k. i.e. anonymous id and directory pub/basis . frank haase -------------------------------------------------------------------------------- Max-Planck Gesellschaft Quantum chemistry group at the Humboldt University Berlin D-10117 Berlin Jaeger Str. 10/11 Germany E-mail: fh@oberon.qc.ag-berlin.mpg.de -------------------------------------------------------------------------------- No RISC, no fun ! -------------------------------------------------------------------------------- Every program has at least one bug and can be shortened by at least one instruction - from which, by induction, one can deduce that every program can be reduced to one instruction THAT DOESN'T WORK. (unknown TURBOMOLE programmer) -------------------------------------------------------------------------------- From combariz@rouge.phys.lsu.edu Fri May 13 13:55:18 1994 Received: from rouge.phys.lsu.edu for combariz@rouge.phys.lsu.edu by www.ccl.net (8.6.4/930601.1506) id NAA14368; Fri, 13 May 1994 13:46:11 -0400 Received: from bijou.chem.lsu.edu by rouge.phys.lsu.edu (4.1/SMI-4.1) id AA11494; Fri, 13 May 94 12:40:03 CDT Date: Fri, 13 May 94 12:40:03 CDT From: combariz@rouge.phys.lsu.edu (Jaime Combariza) Message-Id: <9405131740.AA11494@rouge.phys.lsu.edu> To: chemistry@ccl.net Subject: Gaussian run help! Hi all! I am trying to run gaussian92 on a system consisting of 7 Na atoms plus four `dummy' centers (not on the atoms). This is an open shell system (multiplicity=2). When I run this using rohf I get the scf to converge. However, the uhf DOES NOT converge at all. I have tried just about every way to improve (force) convergence with no luck. 1 - read rohf guess for the UHF run ------> X 2 - read cation guess (singlet uhf) ------> X 3 - read anion guess (singlet uhf) ------> X 4 - read highly positive cation guess +5 -> X 5 - used vshift, qc and others -----------> X If I use iop(5/32=1) the run converges on the energy to ~ 3x10**-5 but the RMSDP and MAXDP converge to less than 10**-2. HOW reliable is this energy? I am trying to do CI and G92 uses the uhf wavefunctions to do this. Any help, hints will be greatly appreciated. Jaime E. Combariza From fh@oberon.qc.ag-berlin.mpg.de Fri May 13 13:59:36 1994 Received: from oberon.qc.ag-berlin.mpg.de for fh@oberon.qc.ag-berlin.mpg.de by www.ccl.net (8.6.4/930601.1506) id NAA13848; Fri, 13 May 1994 13:11:33 -0400 Received: by oberon.qc.ag-berlin.mpg.de (AIX 3.2/UCB 5.64/4.03) id AA11824; Fri, 13 May 1994 19:10:20 +0200 From: fh@oberon.qc.ag-berlin.mpg.de (Frank Haase) Message-Id: <9405131710.AA11824@oberon.qc.ag-berlin.mpg.de> Subject: I/O and Gaussian 9x To: chemistry@ccl.net (ccl) Date: Fri, 13 May 1994 19:10:20 +0200 (MESZ) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 1042 I dont have much experience with G9x and I/O but let me comment on the two points raised by you. 1) so far SCSI 2 fast-wide was not available for RS/6000 boxes - but i heard in some weeks it will be announced by IBM. 2) if you do I/O to remote disks over FDDI it is extremely important to tune your net-performance because only crude standard settings are in the configuration. One can write a small test program that writes several 100 MB on a remote disk and can analyze the net performance with the nice monitor program (version 1.11 is recommended). There are several settings to be optimized but two important are i) the socket default buffer size ( see the tcp_sendspace,tcp_recvspace settings in rc.net) which is set to 16K and may be a good value for ethernet but FDDI has a different optimum and ii) number of blocked I/O daemons (biod-proccesses) which are usually set to 6. The optimum values depend from your local FDDI implementation and should be found by a series of tests to reach the optimum net performance. frank From h.rzepa@ic.ac.uk Fri May 13 14:03:07 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id NAA14309; Fri, 13 May 1994 13:41:45 -0400 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <07087-0@punch.ic.ac.uk>; Fri, 13 May 1994 18:31:35 +0100 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA20503; Fri, 13 May 94 18:31:54 +0100 Message-Id: <9405131731.AA20503@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 13 May 1994 18:31:55 +0100 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Concurrent electronic (www) and journal publishing: A Copyright problem As more and more material associated with papers gets mounted on ftp, gopher and now www servers, the copyright has become an interesting issue. We have received some guidance from Butterworth- Heinemann which I pass on here without comment in the hope that it may clarify how we may proceed. We have now inserted the following statement at the top of this paper; http://www.ch.ic.ac.uk/jmg/CRG.html The publisher of J. Mol. Graphics , Butterworth-Heineman have asked the authors of this paper to clearly indicate the nature of the copyright associated with this article. They do not object to the paper being mounted in this form, but have asked that it be removed from the World-Wide-Webb once the article is published by Butterworth-Heinemann. They have asked that after this date, a statement to the effect that copyright would now had been transferred to the publisher as a result of publication of the paper in the journal, and that any further request for electrocopying and electrostorage should be referred to the publisher. We are given to understand that publication will occur in approximately June 1994. I should emphasise that this is the policy of a particular publisher. Others may have different policies. Of course in due course, it will be interesting to see what the relative readership of the WWW and the printed forms will be (assuming anybody reads either!) Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.02, Tel:+44 71 225 8339, Fax:+44 71 589 3869. >From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804 http://www.ch.ic.ac.uk/rzepa.html From bruce@dggpi2.chem.purdue.edu Fri May 13 14:55:18 1994 Received: from mentor.cc.purdue.edu for bruce@dggpi2.chem.purdue.edu by www.ccl.net (8.6.4/930601.1506) id OAA15139; Fri, 13 May 1994 14:29:21 -0400 Received: from dggpi2.chem.purdue.edu by mentor.cc.purdue.edu (5.61/Purdue_CC) id AA09219; Fri, 13 May 94 13:29:20 -0500 Received: by dggpi2.chem.purdue.edu (931110.SGI.ANONFTP/931108.SGI.ANONFTP) for @mentor.cc.purdue.edu:CHEMISTRY@ccl.net id AA09867; Fri, 13 May 94 13:29:18 -0500 Date: Fri, 13 May 94 13:29:18 -0500 From: bruce@dggpi2.chem.purdue.edu (Bruce Luxon) Message-Id: <9405131829.AA09867@dggpi2.chem.purdue.edu> To: CHEMISTRY@ccl.net Subject: Morass Software Update -=-=-=-=--=-=-=-=-=-=-=-=-= MORASS version 2.1 -=-=-=-=-=-=-=--=-=-=-=-=- ANNOUNCING NEW MORASS SOFTWARE NOW AVAILABLE ON INTERNET - May 13, 1994 o MORASS - Multiple Overhauser Relaxation AnalysiS and Simulation - uses a full hybrid matrix eigenvalue/eigenvector solution to the Bloch equations to derive cross-relaxation rates and interproton distances. o MORASS analyzes 2D NMR NOESY data from oligonucleotides and proteins to evaluate cross-relaxation rates from which interproton distances are obtained. These are output in a format suitable for use as distance constraints in molecular dynamics calculations. o MORASS 2.1 will now produce output suitable for display using the graphics package GRASP. With GRASP, NOESY constraint differences are displayed with a .pdb file as pair-wise interactions (constraint differences being the difference between the theoretical NOESY derived interproton distances and the distance calculated from the .pdb file). The constraint diffs are shown as color-coded cylinders between the two sites and the width of the cylinders are proportional to the magnitude of the difference. o GRASP modified to accept MORASS input is available from Dr. Anthony Nicholls at Columbia Universiy (nicholls@cuhhca.hhmi.columbia.edu). o MORASS 2.1 comes with new, complete and up to date documentation. o Older MORASS input files should run error-free on version 2.1 . o MORASS code compiles on SGI Irix 4.04 & 4.0.5H, IBM RS6000, DEC Ultrix & VAX. It may compile on others but I'm personally not familiar with them. MORASS IS AVAILABLE FROM - 1. FTP ANONYMOUS to dggpi2.chem.purdue.edu. Tar file is in /pub/morass. 2. GOPHER to www.ccl.net (Ohio Supercomputer Center, Ohio State U.) -> Software / Morass 3. GOPHER to nmrfam.wisc.edu (Univ. of Wisconsin, Madison) -> Other NMR Gopher Servers and NMR Software Sites / Morass 4. GOPHER to micro.ifas.ufl.edu (University of Florida, Gainsville) -> NMR Software / Morass TO RUN MORASS YOU NEED TO GET - o morass21.tar.Z and YOU MAY ALSO WISH TO GET - o ../flatwell/flatwell.tar.Z - AMBER flatwell potential code o cshift/cshift.tar.Z - Chemical shift routine o ../util/util/tar.Z - AMBER and MORASS utilities o testout/testout.tar.Z - output files from the test input CONTENTS of .tar FILE INCLUDE - o Source code in Fortran o Makefiles for SGI, IBM RS6K and DEC Ultrix o Documentation in LaTeX format (also in /docs) o Sample input files o Sample output files o GRASP - MORASS .rgb sample files (also in /grasp) Note that the DOCS and GRASP files are available separately as noted but the .tar file contains EVERYTHING. BRUCE ____________________________________________________________________________ | | | |"You can't always get what you want, | Dr. Bruce A. Luxon | | But if you try sometimes, | Chemistry Department | | You just might find | Purdue University | | You get what you need ..." | W. Lafayette, IN 47907 | | | (317)494-5289; Fax (317)494-0239 | | Mick Jagger | bruce@dggpi2.chem.purdue.edu | |______________________________________|___________________________________| From SBOESCH@aardvark.ucs.uoknor.edu Fri May 13 16:54:04 1994 Received: from aardvark.ucs.uoknor.edu for SBOESCH@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id QAA16522; Fri, 13 May 1994 16:04:58 -0400 From: Message-Id: <199405132004.QAA16522@www.ccl.net> Date: Fri, 13 May 94 15:05 CDT Subject: usr guide xmol To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear Netters, Recently I was told that in order to get a copy of the user guide for Xmol, you need to use WWW. We currently do not have access to WWW. Does anyone know how to gain access or how to get a copy of the user guide for Xmol without using WWW. I appreciate the help. Scott E. Boesch Department of Chemistry & Biochemistry University of Oklahoma From jkl@ccl.net Fri May 13 17:02:05 1994 Received: from krakow.ccl.net for jkl@ccl.net by www.ccl.net (8.6.4/930601.1506) id QAA16598; Fri, 13 May 1994 16:15:40 -0400 From: Jan Labanowski Received: from localhost for jkl@ccl.net by krakow.ccl.net (8.6.4/920428.1525) id QAA07443; Fri, 13 May 1994 16:15:39 -0400 Date: Fri, 13 May 1994 16:15:39 -0400 Message-Id: <199405132015.QAA07443@krakow.ccl.net> To: SBOESCH@aardvark.ucs.uoknor.edu Subject: Re: usr guide xmol In-Reply-To: Mail from '' dated: Fri, 13 May 94 15:05 CDT Cc: chemistry@ccl.net Scott E. Boesch writes: > Recently I was told that in order to get a copy of the user > guide for Xmol, you need to use WWW. If you have WWW you can have it fancy. But the old ways still work for me (even though I have Mosaic...). ftp ftp.msc.edu Name: anonymous Passwd: e-mail address ftp> cd pub/xmol ftp> binary ftp> get xmol.tar ftp> quit Then do tar xvof xmol.tar and you have all the *.help and *.1, *.ps and *.ascii doc files which you need. Jan Labanowski jkl@ccl.net From news@nntp-server.caltech.edu Fri May 13 20:54:10 1994 Received: from piccolo.cco.caltech.edu for news@nntp-server.caltech.edu by www.ccl.net (8.6.4/930601.1506) id UAA17901; Fri, 13 May 1994 20:17:47 -0400 Received: from gap.cco.caltech.edu by piccolo.cco.caltech.edu with ESMTP (8.6.7/DEI:4.41) id RAA17112; Fri, 13 May 1994 17:17:44 -0700 Received: by gap.cco.caltech.edu (8.6.7/DEI:4.41) id RAA02617; Fri, 13 May 1994 17:17:42 -0700 To: mlist-chemistry@nntp-server.caltech.edu Path: news From: hpritcha@cco.caltech.edu Newsgroups: mlist.chemistry Subject: GAMESS and the Cray-T3D Date: 14 May 1994 00:17:41 GMT Organization: caltech Lines: 16 Distribution: usa Message-ID: <2r15b5$2hn@gap.cco.caltech.edu> NNTP-Posting-Host: ostlund.caltech.edu X-Newsreader: Hello again mlist.chemistry people! I would be very interested in hearing from anyone who has been working on trying to get the GAMESS code to run on a Cray T3D. I know that some folks at PSC are trying to run GAMESS on their T3D, but I don't think I have any specific names or addresses. Again, thanks for all the help last time with getting the GAMESS code to go on a paragon. Howard Pritchard | Terra es, 818-395-6537 | terram ibis. hpritcha@ccosun.caltech.edu | From JKONG@ac.dal.ca Fri May 13 13:55:15 1994 Received: from SYSWRK.UCIS.DAL.CA for JKONG@ac.dal.ca by www.ccl.net (8.6.4/930601.1506) id NAA13990; Fri, 13 May 1994 13:19:26 -0400 Received: from AC.Dal.Ca by SYSWRK.UCIS.DAL.CA (PMDF V4.2-14 #2545) id <01HCAKV19HHS001NTQ@SYSWRK.UCIS.DAL.CA>; Fri, 13 May 1994 14:19:07 -0400 Received: from AC.DAL.CA by AC.DAL.CA (PMDF V4.2-14 #2545) id <01HCAKTWUKS00066JS@AC.DAL.CA>; Fri, 13 May 1994 14:18:56 -0300 Date: Fri, 13 May 1994 14:18:55 -0300 From: JING KONG Subject: Geom. of excited states with DFT? To: chemistry@ccl.net Message-id: <01HCAKTWWGAQ0066JS@AC.DAL.CA> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, A friend of mine is asking for the possibility of using DFT to optimize the strutures of exited states. The molecule he is intersted in is p-N,N-diemthylaminobenzonitrile which has fluoresence. (Somehow I got such impression that DFT ( we use DeMon ) is much slower than MP2, especially for geometry optimization. Is the analytical gradient the reason or something else ? Please forgive me if this has been discussed.) Thanks! Jing