From chemistry-request@server.ccl.net Mon Apr 26 03:53:07 1999 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA29462 for ; Mon, 26 Apr 1999 03:53:06 -0400 Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20) with ESMTP id JAA19786 for ; Mon, 26 Apr 1999 09:50:20 +0200 (MET DST) Received: from styx.bruyeres.cea.fr (styx-e76.bruyeres.cea.fr [132.165.76.3]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20) with SMTP id JAA01815; Mon, 26 Apr 1999 09:48:43 +0200 (MET DST) Received: by styx.bruyeres.cea.fr (CEANET-1.1+) id AA07737; Mon, 26 Apr 1999 09:48:42 +0200 Received: from indre.ripault.cea.fr(132.165.32.1) by styx via smap id sma007685; Mon Apr 26 09:47:58 1999 Received: from ripault.cea.fr (manse.ripault.cea.fr [132.165.32.9]) by ripault.cea.fr. (8.8.7/8.7.3) with ESMTP id JAA29861; Mon, 26 Apr 1999 09:46:20 +0200 Received: from manse.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.7/8.8.7) with SMTP id IAA11342; Mon, 26 Apr 1999 08:48:52 +0200 Sender: mathieu@ripault.cea.fr Message-Id: <37240C53.6E3B8026@ripault.cea.fr> Date: Mon, 26 Apr 1999 06:48:51 +0000 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.32 i586) Mime-Version: 1.0 To: "Dr. Peter Burger" Cc: chemistry@server.ccl.net Subject: Re: CCL:optimizer/Transition States References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit Dear Peter > The idea is to interface the optimizer with a different program that > I am using here in that I would require the source code > (Fortran would be best). Wouldn't the popular book "Numerical Recipes in Fortran" (Cambridge University Press, by Press, Flannery et al.) match your need ? I used routines of this book to perform local geometry optimizations and simulated annealing in cartesian coordinates, including constraints. To use a global search algorithm in internal coordinates, the main difference, to me, is to care with the differential volume element in internal coordinates if one wants to ensure uniform sampling in cartesian space. > Different optimization routines/algorithms were obviously a plus. I am specially concerned with OPTIMIZATION ALGORITHMS FOR TRANSITION STATES. I know those implemented in Gaussian and Ampac, but would be interested in getting a more exhaustive account (any review articles?) about all such algorithms. Regards -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 From chemistry-request@server.ccl.net Mon Apr 26 05:30:18 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA30367 for ; Mon, 26 Apr 1999 05:30:18 -0400 Received: from pegasus.physik.unizh.ch.physik.unizh.ch (pegasus.physik.unizh.ch [130.60.164.17]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA04943 Mon, 26 Apr 1999 05:25:53 -0400 (EDT) Received: [(huesser@localhost) by pegasus.physik.unizh.ch.physik.unizh.ch (8.8.8/) id JAA08168 for chemistry@www.ccl.net; Mon, 26 Apr 1999 09:25:49 GMT] From: Peter Huesser Message-Id: <199904260925.JAA08168@pegasus.physik.unizh.ch.physik.unizh.ch> Subject: spin-orbit coupling problem whith gaussian To: chemistry@www.ccl.net Date: Mon, 26 Apr 1999 11:25:45 +0200 (CEST) X-Mailer: ELM [version 2.4ME+ PL37 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear all, I have a problem with g94/98. I want to calculate the spin-orbit coupling for a cluster consisting of one Cu and 6 O atoms. The calculation stops after a few seconds with the error message: (Enter /app/physik/cap/cqcp/gaussian94/g94/l319.exe) No effective charge available for atomic number 29. Error termination via Lnk1e in /app/physik/cap/cqcp/gaussian94/g94/l319.exe. Is there a workaround to this problem ? Thank's in advance for any help. Peter Huesser Email: huesser@physik.unizh.ch From chemistry-request@server.ccl.net Mon Apr 26 06:00:53 1999 Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA30679 for ; Mon, 26 Apr 1999 06:00:33 -0400 Received: by lgdx04.lg.ehu.es id LAA0000019315; Mon, 26 Apr 1999 11:55:43 +0200 (MET DST) Message-Id: <199904260955.LAA0000019315@lgdx04.lg.ehu.es> X-Mailer: Microsoft Outlook Express Macintosh Edition - 4.5 (0410) Date: Mon, 26 Apr 1999 11:57:36 +0200 Subject: Trouble in G94 with MP2 Freq (Summary) From: "Pablo Vitoria" To: CCL Mime-version: 1.0 X-Priority: 3 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit Hi all, Thanks to Customer Service of Gaussian (Doug Fox) and Stefan Fau for their replies to my question. In brief, G94 does not support analytic second derivatives for ECP basis sets, although G98 does. The answers and original question follow. Pablo ------------------ (From Cust. Service Doug) Dr. Garcia, G94 does not support analytic second derivatives for ECP basis sets. We have added that in G98 but you can use FREQ with MP2 in G94 and to these with finite differences by specifying FREQ or FREQ=HPModes. In general MP2 by itself with memory and MAXDisk specified will make good choices on other MP2 options. ------------------- (From Stefan Fau) Dear Pablo, >from the name of your chk-file and your choice of basis set I assume that your molecule contains Pt. If this is true, you have a problem. Pt should be treated with an ECP to include linear relativistic effects, but G94 is not able to calculate analytic 2nd derivatives if ECPs are present. This feature is implemented in G98 only. Stefan ------------------- (Original Question) This is the first time I tried to calculate the IR spectrum with MP2, and I have the following problem. I read in the manual that analytical frequencies need MP2=SEMIDIRECT. So I used the following input: %Mem=14MW %Chk=/temporal/qipguloj/ptcno4.chk #P MP2=(SEMIDIRECT,VERYSTINGY)/LANL2DZ GUESS=READ MAXDISK=1100MB FREQ= (ANALYTIC,HPMODES) GEOM=CHECKPOINT (rest omitted) And the computation stopped with: Analytic MP2 frequencies require a (semi-)direct transformation. Error termination via Lnk1e in /usr/local/g94/l1.exe. Job cpu time: 0 days 0 hours 0 minutes 0.4 seconds. I would appreciate any help. Could it be that analytical frequencies are not available with core potentials (LANL2DZ is an only-valence basis set, with core replaced by an ECP). Thank you very much Pablo ----------------------------------------- Pablo Vitoria Garcia Dpto. Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Aptdo. 644 E-48080 Spain Phone: +34 94 6012000 Ext. 5529 Fax: +34 94 4648500 ----------------------------------------- From chemistry-request@server.ccl.net Mon Apr 26 09:07:59 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA00369 for ; Mon, 26 Apr 1999 09:07:59 -0400 Received: from jupiter.t30.physik.tu-muenchen.de (jupiter.t30.physik.tu-muenchen.de [129.187.186.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA05480 Mon, 26 Apr 1999 09:03:27 -0400 (EDT) Received: from minerva.t30.physik.tu-muenchen.de by jupiter.t30.physik.tu-muenchen.de via ESMTP (950215.SGI.8.6.10/931108.SGI.ANONFTP) for id PAA19384; Mon, 26 Apr 1999 15:03:22 +0200 Received: (rieger@localhost) by minerva.t30.physik.tu-muenchen.de (8.6.10/8.6.9) id NAA06877; Mon, 26 Apr 1999 13:03:21 GMT Date: Mon, 26 Apr 1999 15:03:21 +0200 (MDT) From: Bernd Rieger X-Sender: rieger@minerva.t30.physik.tu-muenchen.de To: ccl Subject: ccl:g98 summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, 2 weeks ago I posted the following problem: > I did a UHF/LANL2MB SP calculation with G98 on a triplet state. After the > SCF has > converged i found that the energie of the alpha HOMO was higher than the > alpha LUMO. The same for beta orbitals. > > Alpha occ. eigenvalues -- -0.22532 -0.21631 -0.08415 > Alpha virt. eigenvalues -- -0.10304 0.00737 0.01977 0.03175 0.03827 > > Beta occ. eigenvalues -- -0.09456 > Beta virt. eigenvalues -- -0.10780 -0.07132 0.02100 0.02998 0.03074 > > What happened? Is it possible that the VShift has something to do with it? > I could not set it to zero even with SCF=(VShift=0). Also the symmetry of > the orbital is not found correctly at the end of the SCF. > Does anybody know why this happened? I got 2 responces: 1. Perhaps you're studying transition metals. The energy inversion is very often In those cases when the vshift is activated. Did you try iop(5/10=-1) in the route section to disable vshift? ----------------------------------------------------------------- 2. There are a number of possibilities. 1) you may have failed to converge to the lowest triplet due to symmetry. 2) vshift has trapped you into a higher state 3) the triplet is quite high lying. In looking at the eigenvalues the fact that you have a very negative "virtual" I would agree that 1) or 2) see most likley. From the checkpoint file you can try GUESS=(Read,Alter) to switch these orbitals. Another alternative is to use STABLE=OPT which will actually solve for the stability of the wavefunction and re-optimize the SCF if it finds a lower state. ----------------------------------------------------------------- I tried IOP(5/10=-1) to set VSHIFT=0 and found that the occ. orbitals were lower in energy than the virt. orbtials as one would like to have it. So indeed it seemed to be a problem of VSHIFT with transitions metals. thanks Bernd +--------------------------------------------------------------------+ | Bernd Rieger Phone:089 289 13768 | | Physic Department T38, TU Muenchen Fax: 089 289 12444 | | James-Franck-Strasse | | 85748 Garching email: brieger@physik.tu-muenchen.de | +--------------------------------------------------------------------+ From chemistry-request@server.ccl.net Mon Apr 26 07:28:37 1999 Received: from neon.ch.pwr.wroc.pl (neon.ch.pwr.wroc.pl [156.17.2.212]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA32330 for ; Mon, 26 Apr 1999 07:28:14 -0400 Received: from neon.ch.pwr.wroc.pl (localhost [127.0.0.1]) by neon.ch.pwr.wroc.pl (980427.SGI.8.8.8/970903.SGI.AUTOCF) via SMTP id MAA01260 for ; Mon, 26 Apr 1999 12:13:19 +0200 (MDT) Sender: jola@neon.ch.pwr.wroc.pl Message-ID: <37243C3F.794B@neon.ch.pwr.wroc.pl> Date: Mon, 26 Apr 1999 12:13:19 +0200 From: Jolanta Grembecka Organization: Wroclaw University of Technology X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: convergence Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I would like to perform an optimization of inhibitor in the active site of the enzyme, using ONIOM in Gaussian98. Some of the enzyme active site fragments are frozen, while others as well as inhibitor are free to move. However, there is a problem with convergence in third step of the optimization. This is a fragment from the output file: ------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.122271245 RMS 0.022900677 Search for a local minimum. Step number 3 out of a maximum of 390 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. 2 1 -0.2994080E-01 0.1587312 0.1886258 Update second derivatives using information from points 2 3 Trust test= 3.55D+00 RLast= 2.67D+00 DXMaxT set to 6.00D-01 RFO step: Lambda= 3.07895529D-02. Cosine: 0.361 < 0.866 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.923 SLEqS1 Cycle: 1951 Max:0.182663E-01 RMS:0.288751E-02 Conv:0.830925E-06 SLEqS1 Cycle: 1951 Max:0.547130 RMS:0.725821E-01 Conv:0.830925E-06 Iteration 1 RMS(Cart)= 0.07678248 RMS(Int)= 0.04090075 SLEqS1 Cycle: 1951 Max:0.309281 RMS:0.644244E-01 Conv:0.348998E-06 SLEqS1 Cycle: 1951 Max:0.103404 RMS:0.178235E-01 Conv:0.348998E-06 Iteration 2 RMS(Cart)= 0.03887554 RMS(Int)= 0.01798566 SLEqS1 Cycle: 1951 Max:0.210165 RMS:0.233334E-01 Conv:0.229509E-06 SLEqS1 Cycle: 1951 Max:0.573045 RMS:0.728841E-01 Conv:0.229509E-06 . . . . . (the lattest iteration) Iteration 99 RMS(Cart)= 0.04352782 RMS(Int)= 3.41598486 SLEqS1 Cycle: 1951 Max:0.400389E-02 RMS:0.688668E-03 Conv:0.200000E-06 SLEqS1 Cycle: 1951 Max:0.145725E-01 RMS:0.184286E-02 Conv:0.200000E-06 Iteration100 RMS(Cart)= 0.02664367 RMS(Int)= 3.39771394 Curvilinear step not converged. Error imposing constraints Error termination via Lnk1e in /d2/PROGRAMY/g98/l103.exe. -------------------- How to resolve this problem? Jola Grembecka Institute of Organic Chemistry, Biochemistry and Biotechnology Wroclaw University of Technology From chemistry-request@server.ccl.net Mon Apr 26 10:11:17 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA01782 for ; Mon, 26 Apr 1999 10:11:17 -0400 Received: from rose.dicp.ac.cn ([159.226.159.20]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA05873 Mon, 26 Apr 1999 10:06:46 -0400 (EDT) Received: from p100 ([159.226.159.120]) by rose.dicp.ac.cn (8.6.11/8.6.11) with SMTP id WAA10006 for ; Mon, 26 Apr 1999 22:06:57 +0900 Message-Id: <199904261306.WAA10006@rose.dicp.ac.cn> Date: Mon, 26 Apr 1999 22:10:53 +0800 From: jjxu Reply-To: jjxu@rose.dicp.ac.cn To: "chemistry@www.ccl.net" Subject: how to solve vibrational eigenfunctions when a potential energy surface is given Organization: Dalian Institute of Chemical Physics X-mailer: FoxMail 2.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Sir, I want to calculate molecular vibrational eigenfunctions when a multi-dimensional potential energy surface is given. Can you give me some instructions? Best Regards Jijun Xu Dalian Institute of Chemical Physics From chemistry-request@server.ccl.net Mon Apr 26 10:14:51 1999 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA01859 for ; Mon, 26 Apr 1999 10:14:50 -0400 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id QAA09169 for ; Mon, 26 Apr 1999 16:11:41 +0200 (MET DST) Date: Mon, 26 Apr 1999 16:11:41 +0200 (MET DST) Message-Id: <199904261411.QAA09169@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: excitation energies >Date: Mon, 26 Apr 1999 13:51:13 >To: CCL >From: sergiusz kwasniewski >Subject: excitation energies > >Hi all, > >Does anyone know something about the difference between the excitation energies calculated by RHF CIS and semi-empirical techniques like ZINDO/S CIS on organic structures? I've done some calculations on aromatic structures, but the spectra are not comparable at all! Is there a reason for that behaviour? >BTW: the semi-empirical calculations are in agreement with experiment. > >Thanks in advance, > >Sergiusz > _________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 011/268315 fax : 011/268301 email : sergiusz.kwasniewski@luc.ac.be _________________________________________________ From chemistry-request@server.ccl.net Mon Apr 26 11:11:11 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02910 for ; Mon, 26 Apr 1999 11:11:11 -0400 Received: from cerberus.ulaval.ca (cerberus.ulaval.ca [132.203.250.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA06106 Mon, 26 Apr 1999 11:06:43 -0400 (EDT) Received: from fluor.chm.ulaval.ca (fluor.chm.ulaval.ca [132.203.70.9]) by cerberus.ulaval.ca (8.8.7/8.7.3) with ESMTP id LAA03989; Mon, 26 Apr 1999 11:14:12 -0400 (EDT) Received: (from anh@localhost) by fluor.chm.ulaval.ca (8.6.12/8.6.12) id EAA03677; Mon, 26 Apr 1999 04:43:40 -0400 From: "Nguyen N. Anh" Message-Id: <9904260443.ZM3675@fluor.chm.ulaval.ca> Date: Mon, 26 Apr 1999 04:43:37 -0400 In-Reply-To: jjxu "CCL:how to solve vibrational eigenfunctions when a potential energy surface is given" (Apr 26, 10:10pm) References: <199904261306.WAA10006@rose.dicp.ac.cn> X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: jjxu Subject: Re: CCL:how to solve vibrational eigenfunctions when a potential energy surface is given Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Jijun Xu, You can use the power spectrum method: M.D. Feit, J.A. Fleck, and A. Steiger J. Comput. Phys. 47 412(1982) This may help! Good luck On Apr 26, 10:10pm, jjxu wrote: > Subject: CCL:how to solve vibrational eigenfunctions when a potential ener > Dear Sir, > I want to calculate molecular vibrational eigenfunctions when a multi-dimensional potential > energy surface is given. > Can you give me some instructions? > Best Regards > Jijun Xu > Dalian Institute of Chemical Physics > > -= 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 > > > > >-- End of excerpt from jjxu -- Nguyen Nam Anh Quebec, Canada E-mail: anh@chm.ulaval.ca WWW: http://promethium.chm.ulaval.ca/~anh/ From chemistry-request@server.ccl.net Mon Apr 26 11:04:36 1999 Received: from relay.ppco.com (relay.ppco.com [207.27.254.3]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA02730 for ; Mon, 26 Apr 1999 11:04:32 -0400 Received: by relay.ppco.com id JAA02481 (InterLock SMTP Gateway 4.2 for chemistry@ccl.net); Mon, 26 Apr 1999 09:59:56 -0500 Message-Id: <199904261459.JAA02481@relay.ppco.com> Received: by relay.ppco.com (Internal Mail Agent-1); Mon, 26 Apr 1999 09:59:56 -0500 Date: Mon, 26 Apr 1999 09:59:54 -0500 From: "George D. Parks" X-Mailer: Mozilla 4.51 [en] (WinNT; U) X-Accept-Language: en Mime-Version: 1.0 To: chemistry@ccl.net Subject: GAMESS Timings on SGI NT Workstation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit With all the recent discussions of the pros and cons of benchmarking, I'm hesitant to send these results out, but last week Steven Creve asked about timings on the new SGI NT workstations. We had access to a loaner machine for a brief time and ran some GAMESS timings. Here are the results from several computers. Timing for the benchmarks is given below the table, but here are a few general comments. 1. PCGAMESS (NT) is significantly faster than the Linux version. The NT version of GAMESS has been fine tuned by Alex Granovsky, so one can't really assign the the difference to any single factor without more work. 2. The standard office IBM PC looks good for cpu, but the I/O system really takes a hit when there's much disk I/O. 3. The SGI PC is fast! CPU utilization was best of any machine tested. This is especially obvious on the thymine job which created a 665MByte integral file (much of Granovsky's tuning was focused on better integral storage). 4. The SGI R10K machine wasn't completely unloaded. It's a dual processor machine, and G98 was running on the other processor while I was running these jobs, so that may have affected some of the times. George Parks Phillips Petroleum Company All opinions expressed here are mine and not those of Phillips Petroleum Company. =========================== CPU Time (seconds) Thymine Thymine C4H6 Ti2H8 C4H4 Hexene (conv) (dir) IBM PC 377 1,005 172 337 267 138 NT PC 531 1,360 234 469 358 183 LinuxPC 801 1,420 427 753 593 503 R10K 476 1,160 301 588 457 279 SGI PC 366 912 248 324 163 127 Wall Clock (seconds) Thymine Thymine C4H6 Ti2H8 C4H4 Hexene (conv) (dir) IBM PC 2,541 1,010 180 805 298 206 NT PC 1,207 1,362 235 476 359 183 LinuxPC 1,690 1,422 429 1,493 594 1,413 R10K 1,504 1,190 311 1,483 479 283 SGI PC 393 913 249 337 163 127 CPU Utilization Thymine Thymine C4H6 Ti2H8 C4H4 Hexene (conv) (dir) IBM PC 14.8% 99.5% 95.6% 41.9% 89.4% 66.7% NT PC 44.0% 99.9% 99.6% 98.6% 99.7% 99.8% Linux PC 47.4% 99.9% 99.6% 50.4% 99.8% 35.6% R10K 31.6% 97.5% 96.8% 39.6% 95.5% 98.7% SGI PC 93.1% 99.8% 99.3% 96.2% 99.5% 99.4% =========================== I used some GAMESS input files that have been used for benchmarking by Shiro Koseki in Japan. I also added an MP2 energy calculation for 1-hexene. Input files are available. =========================== PC Gamess Home Page: http://classic.chem.msu.su/gran/gamess/index.html GAMESS Home Page: http://www.msg.ameslab.gov/gamess/GAMESS.html GAMESS Benchmarks: http://xenon54.edu.mie-u.ac.jp/~shiro/gms-bench.html =========================== Computers (1 cpu used on all machines) IBM PC 400 MHz IBM 300 PL, 192 MBytes memory, 6.4 GByte IDE disk drive (NTFS), NT 4.0 SP4 NT PC 300 MHz Dual Processor Dell Optiplex, 256 MBytes memory 2x4GByte SCSI disk drives, NT 4.0 SP4 (hardware on this and Linux PC are identical) Linux PC 300 MHz Dual Processor Dell Optiplex, 256 MBytes memory 2x4GByte SCSI disk drives, running Linux kernel 2.2.3, GAMESS compiled with Portland Group FORTRAN compiler R10K Dual 195 MHz processors, 512 MBytes memory, 9 MByte SCSI disk drive SGI PC Model 320-Dual 450 MHz PII processors, 1GByte memory, SCSI disk drive, NT 4.0 SP4 (demo loaner machine from SGI) From chemistry-request@server.ccl.net Mon Apr 26 11:39:32 1999 Received: from alannah.dki.tu-darmstadt.de (alannah.dki.tu-darmstadt.de [130.83.61.46]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA03807 for ; Mon, 26 Apr 1999 11:39:28 -0400 Received: (from michel@localhost) by alannah.dki.tu-darmstadt.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) id RAA16374 for chemistry@server.ccl.net; Mon, 26 Apr 1999 17:35:45 +0100 From: "Michael Soliman" Message-Id: <9904261735.ZM16372@alannah.dki.tu-darmstadt.de> Date: Mon, 26 Apr 1999 17:35:45 +0000 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@server.ccl.net Subject: How to identify a singlet state ( e.g. using mopac ). Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Moin Moin. As I searched the ccl archive I did not find anything about: 'singlet and (identify or identified or identifying or identification or identifier or identifies or identifications or identifiers) and (state or stated or stating or station or stater or states or stative or stations or stately) and (how or hows) and to' . Regexp searches do not function right now. So I wanted to ask, whether anybody knows how to do that ( Ok. I principle I have to find the lowest energy state and look, whether S==1. ) Tschuess, Michael. P.S.: Maybe I overread it, but does anybody know, how to obtain the newest ccl-postings without searching the whole server. -- _____________________________________________________________________________ Michael Soliman. Email: michel@soliman.de michel@alannah.dki.tu-darmstadt.de michel@sunny.dki.tu-darmstadt.de Adresse: Hauptstrasse 11a 64401 Rodau GERMANY Telephon: +(49)616660178 From chemistry-request@server.ccl.net Mon Apr 26 14:30:19 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA05675 for ; Mon, 26 Apr 1999 14:30:19 -0400 Received: from apollo.syrres.com (apollo.syrres.com [204.168.121.242]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA07059 Mon, 26 Apr 1999 14:25:43 -0400 (EDT) Received: from pc-howardp ([204.168.121.208]) by apollo.syrres.com (Netscape Messaging Server 3.62) with SMTP id 282; Mon, 26 Apr 1999 14:25:20 -0400 Message-Id: <3.0.32.19990426142800.00af473c@apollo.syrres.com> X-Sender: howardp@apollo.syrres.com X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Mon, 26 Apr 1999 14:28:00 -0400 To: "Merethe Sjovoll" , chemistry@www.ccl.net From: "Phil Howard" Subject: Re: CCL:Estimation of vapour pressure of organic liquids and solids Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Merethe, The MPBPVP program will do this at 25 deg C. See http://esc.syrres.com/~esc1/mpbpvp.htm Phil Philip H. Howard, Ph.D. Phone: 315-452-8417 Director, Environmental Sciences Center Fax: 315-452-8440 Syracuse Research Corporation Email: howardp@syrres.com 6225 Running Ridge Rd. Website http://esc.syrres.com North Syracuse, NY 13212 At 10:14 AM 4/22/1999 -0600, Merethe Sjovoll wrote: >Hi everybody, > >is there a way of estimating in a crude way the vapour pressure of organic >liquids and solids? I have a whole bunch of molecules and I don't need absolute >values, just look for tendencies. So I imagine some calculation formula which >perhaps contains temperature, possibly boiling point and melting point, or >perhaps dipole moment, molecular weight etc. (easily accessible quanities). > >Is this wishful thinking? > >Best regards > >Merethe Sjovoll > >-- > >******************************************************** >Merethe Sjovoll, Ph.D. * * >Senior Research Scientist * * >Norsk Hydro a.s Research Center * * > * * >P.O.Box 2560 * HYDRO * >N-3907 Porsgrunn, * RESEARCH * >Norway * * > * ((( * >email: Merethe.Sjovoll@hre.hydro.com * (=====) * >Phone:+47 35 56 48 97 * * >Fax :+47 35 56 27 22 * * >******************************************************** >-= 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 > > > > > > From chemistry-request@server.ccl.net Mon Apr 26 19:49:01 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA08206 for ; Mon, 26 Apr 1999 19:49:01 -0400 Received: from mgw2.merck.com (mgw2.merck.com [155.91.4.103]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA08754 Mon, 26 Apr 1999 19:44:27 -0400 (EDT) Message-Id: <199904262344.TAA08754@www.ccl.net> Date: Mon, 26 Apr 1999 19:42:16 -0400 From: "Halgren, Thomas" Subject: Validation suite for MMFF94s (see J. Comp. Chem., May 1999 issue) To: "'Computational Chemistry List'" Cc: "'Labanowski, Jan'" MIME-version: 1.0 Content-type: text/plain Content-transfer-encoding: 7BIT Dear CCLers, Jan Labanowski has kindly posted on the Computational Chemistry List archives a validation suite for MMFF94s. As described in a paper just out (T. A. Halgren, J. Comput. Chem., 20, 720-729 (1999)), MMFF94s differs from MMFF94 in that it employs modified parameters that serve to make trigonal delocalized nitrogens in structures such as amides, enamines, anilines, and nucleotide bases planar or nearly so. As a result, energy-optimized MMFF94s structures resemble common experimentally determined structures, such as X-ray structures, much more closely than do optimized MMFF94 structures; such experimental structures reflect time-averaged atomic coordinates in addition to the effects of condensed-phase interactions that theoretical calculations show also promote planarity at nitrogen. The suite contains a README file (or, for Web browsers, its html equivalent) that defines the files in the validation suite. The most important are: MMFF94s_dative.mol2 mol2-format input, using dative bonds for certain sulfur and phosphorous compounds MMFF94s_hypervalent.mol2 SYBYL mol2 input, using "hypervalent" representations MMFF94s.mmd BatchMin/MacroModel dat-format input MMFF94s.energies list of BatchMin and Merck-OPTIMOL total energies MMFF94s_bmin.log BatchMin output log file MMFF94s_opti.log OPTIMOL output file with detailed interaction analyses These input and output files provide data for the validation suite, which consists of the 235 molecules in the 761-membered MMFF94 validation suite for which MMFF94 and MMFF94s give different results. Most of the input data is derived from CSD structures. I wish to thank Steve Salisbury and the Cambridge Crystallographic Data Center for graciously consenting to the use of this data. I also wish to thank Jan Labanowski for his encouragement in the posting of this validation suite and for his role in providing CCL and its archives to the community. My hope is that this data will assist members of the community who wish to implement MMFF94s to validate their efforts. This validation suite is also intended allow individuals who use an independently developed commercial implementation of MMFF94s to carry out their own validation and to satisfy themselves as to its authenticity. The MMFF94s validation suite can be accessed at: http://www.ccl.net/cca/data/MMFF94s http://server.ccl.net/cca/data/MMFF94s ftp://ftp.ccl.net/pub/chemistry/data/MMFF94s or via anonymnous ftp at: ftp.ccl.net; cd to pub/chemistry/data/MMFF94s. The corresponding MMFF94 validation has the same address but without the final "s". I would be pleased to hear of any use made of this data. Best regards, Tom Halgren voice: 732-594-7735 fax: 732-594-4224 halgren@merck.com