From chemistry-request@server.ccl.net Sun Oct 17 20:22:10 1999 Received: from anusf.anu.edu.au (root@anusf.anu.edu.au [150.203.5.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA12578 for ; Sun, 17 Oct 1999 20:22:08 -0400 Received: from anu.edu.au (hws900@anusf [150.203.5.2]) by anusf.anu.edu.au (8.8.6/8.8.6) with ESMTP id KAA06916; Mon, 18 Oct 1999 10:15:27 +1000 (EST) Sender: hws900@anusf.anu.edu.au Message-ID: <380A669D.F6F6550D@anu.edu.au> Date: Mon, 18 Oct 1999 10:15:25 +1000 From: Harold W Schranz Organization: ANUSF X-Mailer: Mozilla 4.05 [en] (X11; I; SunOS 5.6 sun4m) MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: CCL:Beowulf+Chemistry web site References: <199910151904.VAA04904@rzusgi.unizh.ch> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Interesting diversion from the main thread. I would like to see hard evidence of the following "claims" of Athlons/Pentiums vs PowerMacs G3/G4 (especially running Linux singly or in clusters of workstations/CPU's). Dr. Peter Burger wrote: > Eugene Leitl claimed: > > Unfortunately, Athlons (700 MHz AMD Athlon has just been released) is > > even faster than G4: > > http://www.amd.com/products/cpg/athlon/benchmarks/specfp.html > > What do you mean by unfortunately - it's nice that they are so fast!! > > Nevertheless has someone achieved to produce a handtuned dgemm version for > the Athlon? Just like GOTO's dgemm version for the Alpha 21164? > > Dgemm on the Athlon is not too bad though - using Clint Whaley's excellent > Atlas library one obtains > > 530-540 MFLOPs on a 500 MHz Athlon > > That's still far off of the potentially accessible 1 GFlop though. I would dearly like to see proof that the "Athlons" (or any Pentium) is faster than the latest G4 machines. It is definitely not true at the same clock rate. As the celebrated Henry Rzepa mentioned, G3s have been used in clusters: >Regarding parallel implementations of chemistry, has anyone heard of >any chemical applications of the related "Appleseed Project" > >http://exodus.physics.ucla.edu/appleseed/appleseed.html Since there are now a range of Linuxes (LinuxPPC, MkLinux, and others) as well as OS X which is based on the Mach microkernel for the PowerMac G3 and G4 platforms it would be nice to see some hard numbers as they are worthy machines and, aside from runnning Linux, come with a decent operating system. A Linux cluster (Beowulf or whatever) would be interesting. Apple claims a sustained 1 Gflop for the G4 chip with a theoretical peak of 3.6 Gflops: (from http://www.apple.com/powermac/) "The new PowerPC G4, architected by Apple, Motorola and IBM, is the first microprocessor that can deliver a sustained performance of over one gigaflop. In fact, it has a theoretical peak performance of 3.6 gigaflops." If true, G4 machines would make very nice platforms for running (some) chemistry applications. The implementation and use of the vector instructions are of most interest to me. Even so, I am also interested in the performance of the usual 100*100 and 1000*1000 Linpack and MDBNCH benchmarks (I dont care what anyone thinks about these benchmarks, their scaling is useful for me to compare against my own codes). For those interested, some links to pursue: Linpack:http://performance.netlib.org/performance/html/PDStop.html MDBNCH: http://www.sissa.it/furio/Mdbnch/results.txt I am wondering what the relative computational strengths of a Pentium/Athlon/clone running Linux would be against PowerMac G3/G4 platforms. Anybody got there hands on a real G4 box and run some (especially the above) benchmarks? Adios Harry. -- ------------------------------------------------------------------------ Dr. Harold W. Schranz, Office Ph.: +61 (02) 6249 5988 Computational Chemist, Dept Ph.: +61 (02) 6249 3437 ANU Supercomputer Facility, Fax: +61 (02) 6279 8199 Australian National University, Email: Harold.Schranz@anu.edu.au Canberra, ACT 0200, AUSTRALIA. WWW: http://anusf.anu.edu.au/~hws900 ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Mon Oct 18 02:56:15 1999 Received: from mercury.chem.csiro.au (mercury.chem.CSIRO.AU [138.194.50.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA14097 for ; Mon, 18 Oct 1999 02:56:12 -0400 Received: from [138.194.53.105] (mac-53105.chem.CSIRO.AU [138.194.53.105]) by mercury.chem.csiro.au (8.9.3/8.9.3) with ESMTP id QAA03590 for ; Mon, 18 Oct 1999 16:49:33 +1000 (EST) X-Sender: bae008@mail.chem.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 18 Oct 1999 17:49:32 +1100 To: chemistry@ccl.net From: Jonathan Baell Subject: CCL: mirrored stereoviewers Dear CCL'ers While the world has largely moved on to crystaleyes etc, we find we still have the need for a pair of simple, adjustable, mirrored stereoviewing glasses for looking at relaxed stereoimages on the computer screen. DA Books used to distribute VCH-made glasses (black plastic), but all attempts at finding another pair have failed. Does anyone know where we can purchase a pair or two? Thanks Jonathan Baell From chemistry-request@server.ccl.net Mon Oct 18 03:17:08 1999 Received: from judy.ic.ac.uk (judy.ic.ac.uk [155.198.5.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA14220 for ; Mon, 18 Oct 1999 03:17:08 -0400 Received: from juliet.ic.ac.uk ([155.198.5.4]) by judy.ic.ac.uk with esmtp (Exim 2.12 #1) id 11d6wA-00010X-00 for CHEMISTRY@ccl.net; Mon, 18 Oct 1999 08:10:30 +0100 Received: from sg1.cc.ic.ac.uk ([155.198.63.8] helo=cscmgb.cc.ic.ac.uk) by juliet.ic.ac.uk with esmtp (Exim 2.12 #1) id 11d6vt-0001pZ-00 for CHEMISTRY@ccl.net; Mon, 18 Oct 1999 08:10:13 +0100 Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (980427.SGI.8.8.8/4.0) id IAA26376; Mon, 18 Oct 1999 08:10:12 +0100 (bst) Mime-Version: 1.0 X-Sender: rzepa@155.198.63.8 Message-Id: In-Reply-To: <199910172117.VAA16132@mail.AlAkhawayn.ma> References: <199910172117.VAA16132@mail.AlAkhawayn.ma> Date: Mon, 18 Oct 1999 08:07:00 +0100 To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: Re: CCL:Computational Chemistry in Education Content-Type: text/plain; charset="us-ascii" >Hi everyone > >Does anyone have any information/statistics on : > >1. The number of universities/colleges currently using some form of >computational modelling program in chemical education. > >2. The number of universities/ colleges that teaches computational >chemistry as part of their curriculum. I am not responding directly, but at the recent WATOC congress in London, the scientific board was also interested in identifying these statistics. for my part, we have certainly been teaching the above in our curriculum for many years Henry Rzepa. +44 171 594 5774 (Office) +44 171 594 5804 (Fax) http://www.ch.ic.ac.uk/rzepa/ From chemistry-request@server.ccl.net Mon Oct 18 07:28:22 1999 Received: from mail.AlAkhawayn.ma (alakhawayn.ma [193.194.63.82]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA16004 for ; Mon, 18 Oct 1999 07:28:21 -0400 Received: from location (fwinternet.alakhawayn.ma [193.194.63.129]) by mail.AlAkhawayn.ma (8.9.0/8.9.0) with SMTP id LAA22497 for ; Mon, 18 Oct 1999 11:24:48 GMT Message-Id: <199910181124.LAA22497@mail.AlAkhawayn.ma> X-Sender: J.Conceicao@mail X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.2 Date: Mon, 18 Oct 1999 11:12:21 +0000 To: chemistry@ccl.net From: Jose Conceicao Subject: Additonal question to my previous request Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi everyone I had previously posted the following questions on CCL net: >Does anyone have any information/statistics on : > >1. The number of universities/colleges currently using some form of computational modelling program in chemical education. > >2. The number of universities/ colleges that teaches computational chemistry as part of their curriculum. If computational chemistry is in your university curriculum or you are using it in education, please send me an email and let me know. This way I can collect statistics from all of you and tabulate it. Thanks to Kieran Lim for the good idea. I hope this is ok with CCL Net. Warm regards and much thanks. Jo Dr. Jose J.B. Conceicao Assistant Professor Al Akhawayn University in Ifrane (AUI) School of Science & Engineering (SSE) B.P. 1904 Avenue Hassan II MOROCCO 53 000 Tel #: (212) 586-2143 Email:J.Conceicao@alakhawayn.ma http://www.alakhawayn.ma/~J.Conceicao/#top We the unwilling Led by the unqualified Have been doing the unbelievable so long with so little That we now attempt the impossible with nothing - Anonymous- From chemistry-request@server.ccl.net Mon Oct 18 08:05:55 1999 Received: from main.amu.edu.pl (root@main.amu.edu.pl [150.254.65.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA16221 for ; Mon, 18 Oct 1999 08:05:49 -0400 From: jolanala@main.amu.edu.pl Received: from k2r0p7 (pa155.poznan.ppp.tpnet.pl [212.160.10.155]) by main.amu.edu.pl (8.9.1a/8.9.1) with SMTP id NAA20725 for ; Mon, 18 Oct 1999 13:58:55 +0200 (MET DST) Message-Id: <199910181158.NAA20725@main.amu.edu.pl> To: chemistry@ccl.net Date: Mon, 18 Oct 1999 13:59:05 +0200 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: 37Cl Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) Content-Transfer-Encoding: 7BIT Dear CCLers, I would like to calculate efg tensor for 37Cl nuclei. Does anybody have an idea how to do it? I will appreciate any help, Jolanta E-mail: jolanala@amu.edu.pl From chemistry-request@server.ccl.net Mon Oct 18 08:15:53 1999 Received: from frederik.pml.tno.nl (frederik.pml.tno.nl [134.221.122.10]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA16283 for ; Mon, 18 Oct 1999 08:15:53 -0400 Received: by frederik.pml.tno.nl; id OAA00208; Mon, 18 Oct 1999 14:07:09 +0200 Received: from postoffice.pml.tno.nl(134.203.134.74) by frederik.pml.tno.nl via smap (4.1) id xma000126; Mon, 18 Oct 99 14:06:45 +0200 Received: by postoffice.pml.tno.nl with Internet Mail Service (5.5.2232.9) id <405TD4Q1>; Mon, 18 Oct 1999 14:08:53 +0200 Message-ID: <97C27A97BB05D211B37100805FE2A6389FC51E@postoffice.pml.tno.nl> From: "Gurp, Ron van" To: chemistry@ccl.net Subject: help Date: Mon, 18 Oct 1999 14:08:51 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain help Ron A. Rumley- Van Gurp, M.Sc. TNO Prins Maurits Laboratory Chemical Toxicology E-mail: gurp@pml.tno.nl Tel: + 31 15 284 3532 Fax: + 31 15 284 3963 From chemistry-request@server.ccl.net Mon Oct 18 00:55:25 1999 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA13636 for ; Mon, 18 Oct 1999 00:55:24 -0400 Received: from isosirri (isosirri.csc.fi [193.166.1.218]) by pobox.csc.fi (8.9.3/8.9.3/CSC/Rtrs-1.22) with SMTP id HAA28665 for ; Mon, 18 Oct 1999 07:48:49 +0300 (EET DST) From: "Leif Laaksonen" To: Subject: Learning environments in chemistry/comp chemistry? Date: Mon, 18 Oct 1999 07:52:48 +0300 Message-ID: MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0003_01BF193D.C572D580" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 This is a multi-part message in MIME format. ------=_NextPart_000_0003_01BF193D.C572D580 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Dear CCL members, I'm interested to learn what learning environments there are in chemistry or computational chemistry. What I mean with a learning environment is something more than just Web-pages. A learning environment could be a distributed learning space with Web-pages, facilities for the students to do group work and interact when they do their exercises, video (clips), script controlled runs of (comp) chem programs ... If you know any such distributed learning spaces please let me know and I will summarize. Yours, -leif laaksonen ------=_NextPart_000_0003_01BF193D.C572D580 Content-Type: text/x-vcard; name="Leif Laaksonen.vcf" Content-Transfer-Encoding: quoted-printable Content-Disposition: attachment; filename="Leif Laaksonen.vcf" BEGIN:VCARD VERSION:2.1 N:Laaksonen;Leif FN:Leif Laaksonen ORG:Center for Scientific Computing;FUNET TITLE:Network Information Services Manager NOTE:My personal Web page: http://laaksonen.csc.fi/ TEL;WORK;VOICE:+358 9 457 2378 TEL;WORK;FAX:+358 9 457 2302 ADR;WORK;ENCODING=3DQUOTED-PRINTABLE:;;Tekniikantie 15 a = D=3D0D=3D0AP.O.Box 405;Espoo;;FIN-02101;Finland LABEL;WORK;ENCODING=3DQUOTED-PRINTABLE:Tekniikantie 15 a = D=3D0D=3D0AP.O.Box 405=3D0D=3D0AEspoo FIN-02101=3D0D=3D0AFinland URL:http://laaksonen.csc.fi/ URL:http://www.csc.fi/ EMAIL;PREF;INTERNET:Leif.Laaksone@csc.fi REV:19990810T052204Z END:VCARD ------=_NextPart_000_0003_01BF193D.C572D580-- From chemistry-request@server.ccl.net Mon Oct 18 03:42:28 1999 Received: from eagle.prod.itd.earthlink.net (eagle.prod.itd.earthlink.net [207.217.120.24]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA14333 for ; Mon, 18 Oct 1999 03:42:28 -0400 Received: from lrz.uni-muenchen.de (1Cust83.tnt1.rancho-cucamonga.ca.da.uu.net [63.24.225.83]) by eagle.prod.itd.earthlink.net (8.9.3/8.9.3) with ESMTP id AAA02764; Mon, 18 Oct 1999 00:35:51 -0700 (PDT) Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id AAA29519; Mon, 18 Oct 1999 00:32:17 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14346.52481.290938.847260@lrz.uni-muenchen.de> Date: Mon, 18 Oct 1999 00:32:17 -0700 (PDT) To: Harold W Schranz Cc: CHEMISTRY@ccl.net Subject: CCL:Beowulf+Chemistry web site In-Reply-To: <380A669D.F6F6550D@anu.edu.au> References: <199910151904.VAA04904@rzusgi.unizh.ch> <380A669D.F6F6550D@anu.edu.au> X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid Harold W Schranz writes: > I would dearly like to see proof that the "Athlons" (or any Pentium) > is faster than the latest G4 machines. It is definitely not true at > the same clock rate. 1) Athlons are not Pentiums. The architecture is entirely different, since designed by the Alpha AXP core developer. 2) Athlons are sure slower than G4s at the same clock rate, however no G4s with the same clock rate as Athlons are available (and won't be available, because the Athlon core has been engineered to scale to high frequencies (currently 700 Mhz) whereas PowerPC architecture has been not). Athlons should be considerably more COTS (commodity off the shelf) items than G4 (which are currently scarce, or so I heard). From chemistry-request@server.ccl.net Mon Oct 18 07:38:20 1999 Received: from tech.chem.ethz.ch (ltcmail.ethz.ch [129.132.124.253]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA16076 for ; Mon, 18 Oct 1999 07:38:19 -0400 Received: from tech.chem.ethz.ch (baiker8.ethz.ch [129.132.125.8]) by tech.chem.ethz.ch (8.8.8/8.8.8) with ESMTP id NAA02556 for ; Mon, 18 Oct 1999 13:31:38 +0200 (CEST) Message-ID: <380B127E.7B94F8A0@tech.chem.ethz.ch> Date: Mon, 18 Oct 1999 14:28:47 +0200 From: angelo vargas Organization: ETHZ X-Mailer: Mozilla 4.5 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: summary on Ni basis set Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCL members here are the answers (11) to my enquiry on a good gaussians Ni basis set. I thank the authors of the answers for their help. Angelo _______________________________________________________________________ Angelo Vargas Laboratory of Technical Chemistry Department of Chemical Engineering and Industrial Chemistry Swiss Federal Institute of Technology (ETHZ) ETH Zentrum, Universitätsstr. 6 Telefon: 0041/1/632 31 54 CH-8092 Zürich - Switzerland Fax: 0041/1/632 11 63 E-mail: vargas@tech.chem.ethz.ch http://mercury.ethz.ch/members/vargas/vargas.html ________________________________________________________________________ 1) Hi Angelo, I am quite happy with the use of the Schaefer, Horn and Ahlrichs (SHA) basis sets for 3d metals. You can look them up in J. Chem. Phys. 97, 2571 (1992). You should also try http://www.emsl.pnl.gov:2080/forms/basisform.html >From there I downloaded the pVDZ set for Ni (for use in Gaussian 94/98): NI 0 S 6 1.00 71074.80321100 0.00142604 10672.02094100 0.01092824 2428.13890070 0.05421263 685.53595148 0.18874769 223.10072863 0.38324617 76.84201404 0.29550637 S 3 1.00 148.71122016 -0.11014443 17.45915499 0.64521427 7.16252807 0.44797838 S 3 1.00 12.55613713 -0.22645403 2.07357405 0.72320959 0.85382641 0.44868026 S 1 1.00 0.10536766 1.00000000 S 1 1.00 0.03813409 1.00000000 P 5 1.00 916.73608662 0.00934396 216.06139913 0.06973737 68.38391482 0.27073495 24.59384395 0.53078302 9.13929602 0.34410229 P 3 1.00 4.71933717 0.34076082 1.81618492 0.56580170 0.67840751 0.23616717 D 4 1.00 47.09383211 0.02898232 13.14646397 0.15494996 4.41705489 0.37633115 1.47715651 0.47365096 D 1 1.00 0.43735922 0.31247838 P 1 1.00 0.14658800 1.00000000 **** Have a nice day Micha ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo Dr. Michael Hartmann Dipl.-Chem. (univ.) Research School of Chemistry Ph. 61-2-6249-3771 Australian National University Fax.61-2-6249-0750 Canberra ACT. 0200 http://rsc.anu.edu.au/~micha Australia ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo 2) Angelo, Try Bauschlicher's ANO basis set. You'll find it at the PNNL site. Regards, John Kerkines 3) Dear Angelo, I' m sure you tried many of the things I'm suggeting but maybe it's still helpful. One thing I found helpful with TM complexes and gaussian is to start from a small basis set Hartree-Fock calculation and slowly upgrade to the larger target bases (Guess=Read). HF converges somewhat better than DFT because the HOMO/LUMO gap is larger. Another thing is to start from a related closed shell system because these converge better or from a more positively charged ion which also tend to converge better. In some cases level shifting proved to be very helpful to obtain convergence (about 0.1 Hartree used to be enough). A very big convergence improvement was to use the DGauss DZVP basis set which can be obtained via the EMSL basis set library under http://www.emsl.pnl.gov:2080/forms/basisform.html This, in my experience is a pretty well designed and efficient basis set. Other very nice transition metal basis sets are the VDZ and VTZ bases >from Ahlrichs group that can also be obtained from EMSL. In the end it will certainly depend on the specific application that you have in mind which one turns out to be the best basis set. Ni appears to be the worst case for almost any theoretical method and to obtain truly converged results requires unrealisitically large basis set. There is a paper by Siegbahn and I think Taylor on the subject in Theoret. Chim. Acta a few years ago. Good luck + best regards Frank 4) In our group, lots of research has been done on Ni-complexes with great success. The calculations were done with ANO basis sets in MOLCAS. See our homepage (http://hydra.chem.rug.nl/) for references to publications about these studies. Best regards, Marcel Swart. ========================================= drs. Marcel Swart Theoretical Chemistry (MSC) Molecular Dynamics (GBB) Rijksuniversiteit Groningen Chemistry Department Nijenborgh 4 9747 AG Groningen The Netherlands tel : +31 - (0)50 - 3634377 fax : +31 - (0)50 - 3634441 E-mail : m.swart@chem.rug.nl WWW: http://hydra.chem.rug.nl/~swart/ ========================================= 5) hi angelo for heavy elements relativistic effect can be important. so try using basis sets with effective core potentials. in g98 the los alamos (key word: lanl2dz) and the stuttgarter basis sets (key: sdd) are installed. if this does not work try to include diffuse functions (6-31++g**). because of there long range effects they may describe bondigs in complexes in a better way. hope this will help. sincerely michael braunschweig department of chemistry university of dortmund germany 6) Dear Mr. vargas, You can employ a large valence basis set of Hay and Wadt with effective core potentials (ECP) for Nickel. It is quite good for nickel complexes. Reference. Hay P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299 7) Hello, I had a bit of a fight recently with the vanadium basis set in G98 as well (6-311+G). My personal suggestions are: If you don't need all-electron basis sets, at least for the geometry, then either the LANL2DZ ECP + valence basis set ok, or the CEP-31G (Stevens-Basch-Krauss compact ECP). For all electron, there's always the Huzinaga basis sets, "Handbook of Gaussian Basis Sets", though you have to type them in by hand. -fred "No science has ever made Frederick P. Arnold, Jr. more rapid progress in a A&HPRC, U. of Chicago shorter time than Chemistry." 5640 S. Ellis Ave -Martin Heinrich Kloproth, 1791 Chicago, IL 60637 8) Angelo, there are also some 6-311G** type basis sets for Ni in G98, you might want to try them, the following is from the G94 Manual..... 6-311G: Specifies the 6-311G basis for first-row atoms and the MacLean-Chandler (12s,9p) (621111,52111) basis sets for second-row atoms [170-171] (note that the basis sets for P, S, and Cl are those called "negative ion" basis sets by MacLean and Chandler; these were deemed to give better results for neutral molecules as well), the Wachters-Hay [172-173] all electron basis set for the first transition row, using the scaling factors of Raghavachari and Trucks [174], and the 6-311G basis set of McGrath, Curtiss and coworkers for most of the rest of the third row (note that K and Ca are not currently defined) [290,291,292]. Note that Raghavachari and Trucks recommend both scaling and including diffuse functions when using the Wachters-Hay basis set for first transition row elements. You will need to use the 6-311+G keyword form to include the diffuse functions recommended in their paper (see reference [174]). MC-311G is a synonym for 6-311G. ....so you might want to stick some diffuse functions in there too. noj -------------------------------------------------------------------------- Dr. N.O.J. Malcolm e-mail:malcolm@mail.chem.tamu.edu Department of Chemistry Texas A&M University College Station TX 77845 U.S.A -------------------------------------------------------------------------- 9) Often, the reason metal compounds don't converge is because of a poor initial guess. You can usually tell if this is the case, since there is a large change in energy on the first SCF iteration (if you use #P on the route card). A good work around is to precondition your job to give it a better chance of converging. I am actually writing a short paper about this which will eventually appear on www.gaussian.com. The way to precondition the job is this: First, run the SCF using only an STO-3G basis set. You should name your checkpoint file (using a %chk card) so it is saved after this job completes. Then run it 6-31G, using the same named checkpoint file with GUESS=READ and GEOM=CHECK (or GEOM=ALLCHECK). Then your converged STO-3G run will be the initial guess for the 6-31G run. Finally, run the job with 6-31G**, using the same checkpoint file and GUESS=READ and GEOM=CHECK again. The converged 6-31G run will be the initial guess for this job. This final step should converge without a problem. If this doesn't work, send along your input file, and I'll take a look at it. -- Joseph Ochterski, Ph.D Senior Customer Service Scientist help@gaussian.com 10) Dear Angelo, The basis sets from Schafer, Horn and Ahlrichs, J.Chem. Phys. 1992,97,2571, are very good for the transition metals. They have several sets at different levels of approximation. They can also be obtained >from the \ emsl website, with the following address. http://www.emsl.pnl.gov:2080/forms/basisform.html I doubt whether changing the basis set will solve your convergence problems. With the transition metal complexes getting convergence can sometimes be a time consuming task. Sometimes starting with a smaller basis, which may give convergence, and then using the converged functions to begin calculations with a larger basis is a way to solve the problem, but it does not always work. Regards, Graham Chandler 11) eetings, The problem may not be with the basis set. It may be that a poor initial guess has been made with the extended Huckel routine. (Look at the value of S**2--is it close to the desired value?) I have been doing calculations on d3 chromium complexes and found it expedient to use an initial single point calculation with SCF(QC conver=2) to improve the guess of the wavefunction. A second calculation uses SCF(Conver=5 Vshift=400) to optimize the geometry. This has worked for me so far, with the cep-31g basis set and ub3lyp. good luck, Curt Hoganson, Ph.D. Univ. Delaware From chemistry-request@server.ccl.net Mon Oct 18 11:04:24 1999 Received: from tech.chem.ethz.ch (ltcmail.ethz.ch [129.132.124.253]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA17423 for ; Mon, 18 Oct 1999 11:04:23 -0400 Received: from tech.chem.ethz.ch (baiker8.ethz.ch [129.132.125.8]) by tech.chem.ethz.ch (8.8.8/8.8.8) with ESMTP id QAA05695 for ; Mon, 18 Oct 1999 16:57:41 +0200 (CEST) Message-ID: <380B42CA.828F86DA@tech.chem.ethz.ch> Date: Mon, 18 Oct 1999 17:54:50 +0200 From: angelo vargas Organization: ETHZ X-Mailer: Mozilla 4.5 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: computational chemistry in education Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit > If computational chemistry is in your university curriculum or you are > using it in education, please send me an email and let me know. > > This way I can collect statistics from all of you and tabulate it. Thanks > to Kieran Lim for the good idea. I hope this is ok with CCL Net. > > Warm regards and much thanks. > > Jo > > Dr. Jose J.B. Conceicao Dear Jose here in Zuerich there is a course of Computational Chemistry. It is a nachdiplomstudien course, which means that it it for graduate students. Best regards Angelo _______________________________________________________________________ Angelo Vargas Laboratory of Technical Chemistry Department of Chemical Engineering and Industrial Chemistry Swiss Federal Institute of Technology (ETHZ) ETH Zentrum, Universitätsstr. 6 Telefon: 0041/1/632 31 54 CH-8092 Zürich - Switzerland Fax: 0041/1/632 11 63 E-mail: vargas@tech.chem.ethz.ch http://mercury.ethz.ch/members/vargas/vargas.html ________________________________________________________________________ From chemistry-request@server.ccl.net Mon Oct 18 12:27:53 1999 Received: from hermes.bmc.uu.se (hermes.bmc.uu.se [130.238.39.159]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA18025 for ; Mon, 18 Oct 1999 12:27:52 -0400 Received: from alpha2.bmc.uu.se ([130.238.37.65]) by hermes.bmc.uu.se (post.office MTA v2.0 0813 ID# 0-17733) with SMTP id AAA15722 for ; Mon, 18 Oct 1999 17:22:43 +0100 Received: from ronja.bmc.uu.se by alpha2.bmc.uu.se; (5.65v3.2/1.1.8.2/30Jan97-1111AM) id AA20437; Mon, 18 Oct 1999 18:20:59 +0100 Date: Mon, 18 Oct 1999 18:21:06 +0200 (W. Europe Daylight Time) From: John Marelius To: Computational Chemistry List Subject: Re: CCL:computational chemistry in education In-Reply-To: <380B42CA.828F86DA@tech.chem.ethz.ch> Message-Id: X-X-Sender: john@alpha2.bmc.uu.se Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > If computational chemistry is in your university curriculum or you are > > using it in education, please send me an email and let me know. > > This way I can collect statistics from all of you and tabulate it. > Thanks > to Kieran Lim for the good idea. I hope this is ok with CCL Net. > > Warm regards and much thanks. > > Jo > Dr. Jose J.B. Conceicao At Uppsala University these is a course in molecular and statistical mechanics which is taken by about 50 M.Sc. students every year. For more information see http://www.uth.uu.se/CivGB/course/1mb280.html John Marelius +-----------------------------------------------------------------+ | John Marelius | | Dept. of Cell and Molecular Biology, Uppsala University| | E-mail: John.Marelius@molbio.uu.se | | web: http://aqvist.bmc.uu.se | | address: Box 596, SE-751 24 Uppsala, Sweden | +-----------------------------------------------------------------+ From chemistry-request@server.ccl.net Mon Oct 18 11:34:11 1999 Received: from abello.unab.cl (abello.unab.cl [200.27.72.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA17788 for ; Mon, 18 Oct 1999 11:34:06 -0400 Received: from unab.abello ([200.27.72.153]) by abello.unab.cl (8.8.7/8.8.7) with SMTP id JAA02663; Mon, 18 Oct 1999 09:00:43 -0300 Received: by unab.abello with Microsoft Mail id <01BF195B.69C68740@ unab.abello>; Mon, 18 Oct 1999 11:24:59 -0400 Message-ID: <01BF195B.69C68740@ unab.abello> From: =?iso-8859-1?Q?Ramiro_Arratia=2DP=E9rez?= To: "'chemistry@ccl.net'" , "'Leif Laaksonen'" Subject: RE: Learning environments in chemistry/comp chemistry? Date: Mon, 18 Oct 1999 11:24:44 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA17789 Dear CCLers: I am also interested in getting information about environmental chemistry/comp. chemistry sites... I will summarize the answers. Many thanks, Ramiro Arratia-Perez, Ph.D. Facultad de Ciencias Básicas Escuela de Ingenieria Ambiental Republica 217, Santiago Phone: (562)-689-5919 Ext. 383 Fax: (562) 697-0890 Email: raperez@abello.unab.cl ---------- De: Leif Laaksonen Enviado el: Lunes 18 de Octubre de 1999 12:53 AM Para: chemistry@ccl.net Asunto: CCL:Learning environments in chemistry/comp chemistry? <> Dear CCL members, I'm interested to learn what learning environments there are in chemistry or computational chemistry. What I mean with a learning environment is something more than just Web-pages. A learning environment could be a distributed learning space with Web-pages, facilities for the students to do group work and interact when they do their exercises, video (clips), script controlled runs of (comp) chem programs ... If you know any such distributed learning spaces please let me know and I will summarize. Yours, -leif laaksonen From chemistry-request@server.ccl.net Mon Oct 18 12:17:31 1999 Received: from bobino.sefmedia.com (bobino.sefmedia.com [207.164.6.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA17992 for ; Mon, 18 Oct 1999 12:17:30 -0400 Received: from ppp-5800-01a-3240.mtl.total.net (ppp-5800-01a-3240.mtl.total.net [216.210.30.240]) by bobino.sefmedia.com (NTMail 4.30.0013/NT6102.00.ff403942) with ESMTP id wbcdaaaa for ; Mon, 18 Oct 1999 12:11:04 -0400 Reply-To: From: "Bill Hayden" To: Subject: Posting Date: Mon, 18 Oct 1999 12:05:36 -0400 Message-ID: <000201bf1982$9d568840$c40101c0@zman> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 Chemical Computing Group Inc. has just released the latest edition of its web site, “The Journal of the Chemical Computing Group” (http://www.chemcomp.com). Our new edition contains features on: *3D Bioinformatics & Comparative Modeling in MOE: Overiew of the MOE protien tools and presentation of CASP results; *Molecular Databases and MOE: Introduction to MOE's molecular database, Database Viewer and sundry database tools and applications; *MOE 1999.05: Facts & Features: Rundown of the newest features in MOE; This issue we are happy to have a "Guest Feature" by Dr. Jeff Madura of Duquesne University entitled: "Experiences Using MOE in Academia: Five different areas in which MOE is used to further research and education. In addition check out our departments: *About CCG *Products *Support & Training *In the News *Where We Will Be *Past JCCG Features *Japan There is also an announcement of our special offer to the academic community. http://www.chemcomp.com info@chemcomp.com William A. Hayden Vice President Chemical Computing Group hayden@chemcomp.com http://www.chemcomp.com 514 393 1055 -phone 514 874 9538 - fax From chemistry-request@server.ccl.net Mon Oct 18 12:59:34 1999 Received: from kasei.materials.ox.ac.uk (kasei.materials.ox.ac.uk [163.1.64.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA18242 for ; Mon, 18 Oct 1999 12:59:34 -0400 Received: from localhost (hfield@localhost) by kasei.materials.ox.ac.uk (8.9.3/8.9.3) with ESMTP id RAA01452 for ; Mon, 18 Oct 1999 17:54:08 +0100 X-Authentication-Warning: kasei.materials.ox.ac.uk: hfield owned process doing -bs Date: Mon, 18 Oct 1999 17:54:08 +0100 (BST) From: Andrew Horsfield X-Sender: hfield@kasei.materials.ox.ac.uk Reply-To: Andrew Horsfield To: Computational Chemistry List Subject: Parallel diagonalisers Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Are there any good diagonalization routines for parallel (SMP) platforms that can handle the generalized eigenvalue problem for real symmetric matrices? Cheers, Andrew +----------------------------------------------------+ Andrew Horsfield e-mail: horsfield@fecit.co.uk FECIT, 2 Longwalk Road, Stockley Park, Uxbridge, Middlesex UB11 1AB, United Kingdom. phone: +44-(0)181-606-4653 FAX: +44-(0)181-606-4422 +----------------------------------------------------+ From chemistry-request@server.ccl.net Mon Oct 18 13:44:50 1999 Received: from deimos.cber.nih.gov (deimos.cber.nih.gov [128.231.52.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA18690 for ; Mon, 18 Oct 1999 13:44:49 -0400 Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA033648103; Mon, 18 Oct 1999 13:35:03 -0400 Date: Mon, 18 Oct 1999 13:35:03 -0400 (EDT) From: Rick Venable To: Jonathan Baell Cc: chemistry@ccl.net Subject: Re: CCL:mirrored stereoviewers In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I've purchased these via the Aldrich chemical catalog in the past. On Mon, 18 Oct 1999, Jonathan Baell wrote: > While the world has largely moved on to crystaleyes etc, we find we still > have the need for a pair of simple, adjustable, mirrored stereoviewing > glasses for looking at relaxed stereoimages on the computer screen. > > DA Books used to distribute VCH-made glasses (black plastic), but all > attempts at finding another pair have failed. > > Does anyone know where we can purchase a pair or two? --- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or Rick_Venable@nih.gov | \ / |=| position of the FDA; for that, http://www.erols.com/rvenable \/ |=| see http://www.fda.gov )