From acroft@chemistry.adelaide.edu.au Mon Dec 6 00:53:34 1993 Received: from pene.science.adelaide.edu.au for acroft@chemistry.adelaide.edu.au by www.ccl.net (8.6.4/930601.1506) id AAA15634; Mon, 6 Dec 1993 00:47:45 -0500 Received: by pene.science.adelaide.edu.au (5.61+IDA+MU/UA-5.26) id AA03082; Mon, 6 Dec 1993 16:17:35 +1030 From: Anna Croft Message-Id: <9312060547.AA03082@pene.science.adelaide.edu.au> Subject: Summary Cart->Zmatrix (long) To: chemistry@ccl.net Date: Mon, 6 Dec 1993 16:17:34 +1100 (EST) X-Mailer: ELM [version 2.4 PL3] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Length: 12365 What follows is a summary of responses. Several people have requested it so I am mailing it to the net. It seems that the easiest program to use is newzmat which comes with Gaussian however I am looking into the MOPAC alternative to compare the two. Thanks again to everyone who responded. Anna Croft ============================================================================== From anthony.scott@anu.edu.au Sat Dec 4 22:38:54 1993 Return-Path: Subject: Re: Cartesian to Zmatrix anna, Gaussian has a program called newzmat that will do this. It does not however recognise symmetry very well. But you may be able to make simple changes to obtain a z matrix that has symmetry. Tony Scott Research School of Chemistry Australian National University Canberra, ACT ============================================================================== From jstewart@fujitsu.fai.com Sat Dec 4 03:31:38 1993 Return-Path: From: jstewart@fai.com (Dr. James Stewart) Subject: Re: Cartesian to Zmatrix Please feel free to use the subroutine XYZINT (XYZ into INTernal) from MOPAC 4,5,6,or 7. This generates a set of internal coordinates suitable for MOPAC or Gaussian work. If you want to do it in a `dumb' way, run a MOPAC calculation with keyword 0SCF. That converts (internal coordinates or Cartesian coordinates) into (intenal coordinates and Cartesian coordinates), then throw away what you don't want. Jimmy Stewart ============================================================================== From jkl@ccl.net Sat Dec 4 03:06:56 1993 Return-Path: From: Jan Labanowski Subject: Z-mat/cartesian Search of Computational Chemistry List Archives uncovered the following articles which contained Z-matrix and cartesian/XZY Jan jkl@ccl.net >From jkl@ccl.net Fri Dec 3 11:05:16 1993 Received: from localhost for jkl@ccl.net by www.ccl.net (8.6.4/930601.1506) id LAA03225; Fri, 3 Dec 1993 11:05:15 -0500 Message-Id: <199312031605.LAA03225@www.ccl.net> To: jkl@ccl.net Subject: Results of Chemistry Search Date: Fri Dec 3 10:53:30 1993 From: Chemistry Search System Errors-To: jkl@ccl.net Precedence: junk Status: R Your data for the search follow: 3 /cartesian/ /X[^a-z]?Y[^a-z]?Z[^a-z]?/ /Z[^a-z]matrix/ (1 or 2) and 3 Note that the value of your logical relation, if all regular expressions had a match in the text/name of the file, would be TRUE. ...(the rest follows on, I can mail anyone if they are really interested or they can perform the search themselves) ============================================================================== Return-Path: From: "charles h martin" Subject: zmatrix info Dear Folks, As there were so many request for the zmat -> cartesian transformation program, here is a summary of the responses. ---------------------- (here is a summary of a summary sent to me) Thanks to all who responded to my request concerning programs to convert cartesian coordinates to z-matrix form. I was asked to summarize responses --- from Mark A. Zottola: Gaussian 92 has a utility Newzmat that converts PDB files to z-matrix form. from Leslie Glasser (009LGZS@WITSVMA.WITS.AC.ZA): Prof. Glasser has written a MathCAD file that converts crystal to cartesian coordinates or internal coordinates. You need MathCAD (either DOS or Windows) to use the script. from Gregory L. Durst: QCPE has a program EXTOIN (QCMP070) for PC's that converts MM2 external cartesian coordinates into a z-matrix. It is in Fortran. from James Stewart: MOPAC has a subroutine XYZINT that can form the core of a program to perform this conversion. Feel free to use it. in addition, Zoran Zdravkovski reponds: MOPAC does have an option to get cartesian coordinates from Z- matrix, by using the keywords XYZ 0SCF. AMPAC probably has the same option, and you could probaly easily find the source of earlier versions of either somewhere on the network. Try using, for example, archie -c MOPAC (or AMPAC) to locate an FTP site with the programs. ------------------------- In addition, I recieved a few source code listing which I now provide: (I have these also but they are probably in the archives on osc) (also they are Z matrix -> cartesians) ============================================================================== From shaoweng@helix.nih.gov Sat Dec 4 01:25:01 1993 Return-Path: From: shaoweng@helix.nih.gov (Shaomeng Wang) Subject: Re: Cartesian to Zmatrix MOPAC does. If you run MOPAC with keyword 0SCF, it will convert Cartesian to Zmatrix, or vice versa. hope this will be helpful. -Shaomeng ============================================================================== From @CEARN.cern.ch:BALLY@CFRUNI52.BITNET Sat Dec 4 00:23:30 1993 Return-Path: <@CEARN.cern.ch:BALLY@CFRUNI52.BITNET> From: Subject: Cartesians -> Z-matrix ?! Dear Anna, I just read your request for a program which converts cartesian coordinates into Z-matrices. Here is my comment: What you require is my no means trivial! Especially if you have symmetry, you will want to devise your Z-matrix in a form which allows you to maintain this symmetry (or relax it in a controlled fashion to a lower symmetry) and this requires a degree of intelligence which would be hard to put into a computer program. Secondly, even if you do not have symmetry, the number of possible Z-matrices for a given set of cartesians is infinite, some of them being more reasonable others less. Even if you had a program which could recognize the more reasonable ones, there would still be a vast choice. Which of those is suitable for you depends on your problem. I think there are two solutions to your problem (I also hate to spend time concocting Z-matrices): (a) most current quantum chemistry programs allow you to do optimizations in cartesian coordinates or even mixed cartesian and internal coordinates (Gaussian). In many cases (rigid, polycyclic systems are a good example) this is better anyway, and maintenance of symmetry is no problem if you introduce cartesian variables and require that some of these must remain identical during the optimization. (b) There are programs which let you calculate any bondlengths, angles and dihederals from a set of cartesians (we have one of those which works graphically, but we would need to interface it to the format of your cartesian coordinate files) which may greatly facilitate the task of setting up a Z-matrix if this is desired or needed. I hope that these comments are not too much of a disappointment. If you do indeed find a program which converts cartesians into Z-matrices (realiably and reasonably!), please let me know. thomas ------------------------------------------------------------------------------ | Prof. Thomas Bally | E-mail: BALLY@CFRUNI52 | | Institute for Physical Chemistry | | | University of Fribourg | Tel: 011-41-37 826 489 | | Perolles | FAX: 011-41-37 826 488 | | CH-1700 FRIBOURG | | | Switzerland | | ------------------------------------------------------------------------------ ============================================================================== From m10!frisch@uunet.UU.NET Sat Dec 4 00:48:15 1993 Return-Path: From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: Re: Cartesian to Zmatrix The NewZMat program which is provided with Gaussian can convert cartesian coordinates to a symbolic z-matrix. Gaussian 92 can also do optimizations in cartesian coordinates. (Make sure you have Revision E.2 or later, because there were some enhancements after the initial release of G92). Mike Frisch ============================================================================== From burkhart@goodyear.com Sat Dec 4 00:44:26 1993 Return-Path: From: burkhart@goodyear.com (Craig W. Burkhart) Subject: Re: Cartesian to Zmatrix I think Mike Schmidt's people have put together such programs as part of the "builders" for GAMESS. Check with him to be sure... -------------------------------------------------------------------------- Craig W. Burkhart, Ph.D. Senior Research Chemist E-mail: cburkhart@goodyear.com The Goodyear Tire & Rubber Co. Fone: 216.796.3163 Research Center Fax: 216.796.3304 142 Goodyear Boulevard Akron, OH 44305 -------------------------------------------------------------------------- For a successful technology, reality must take precedence over public relations, for Nature cannot be fooled - Feynman -------------------------------------------------------------------------- ============================================================================== From dimas@hobbit.quimica.uniovi.es Fri Dec 3 23:09:07 1993 Return-Path: From: dimas@hobbit.quimica.uniovi.es (Dimas Suarez Rodriguez) Subject: Cart. Coord. Dear Anna, Probably you have acces to MOPAC or AMPAC source fortran code. There is a subroutine called XYZ ( If my memory does not fail .. ) that converts a given set of cartesian coordinates into a simple Z matrix, as you need. It would be easy to you to take this subroutine and build a simple program to write Z-matrix in the specific format required for your modelling software. your sincerely, .. Dimas ============================================================================== From HARPER_RICHARD_W@Lilly.com Fri Dec 3 22:49:56 1993 Return-Path: From: HARPER_RICHARD_W@Lilly.com Subject: Re: Cartesian to Zmatrix I believe there is a program available from QCPE in Bloomington, IN called COORD, which will do cartesian to Z-matrix conversion. (Indiana University Chemistry Department phone - (812) 335-4784 ). *********************************************************************** * Richard W. Harper, Ph.D. * (317) 276-5990 Voice * * Eli Lilly & Company * (317) 276-5187 Fax * * Lilly Research Laboratories * EMail HARPER_RICHARD_W@lilly.com * * Lilly Corporate Center * or RWHARPER@acm.org * * Indianapolis, IN 46285-0444 * Compuserve 73277,1777 * *********************************************************************** From dobbskd@esvax.dnet.dupont.com Fri Dec 3 22:15:55 1993 Return-Path: From: dobbskd@esvax.dnet.dupont.com Anna, Gaussian does both with their "newzmat" program. Your message makes it sound like you already have Gaussian (G90 or G92?) so look to see if you have this utility program in the execution directory of Gaussian. Kerwin ============================================================================== From klemm@msc.edu Fri Dec 3 22:31:08 1993 Return-Path: From: klemm@msc.edu (Stefan Klemm) Subject: Re: Cartesian to Zmatrix Anna, XMol, which is available by anonymous ftp from ftp.msc.edu, does part of what you ask. XMol can turn a set of cartesian coordinates into either a MOPAC or Gaussian Z-matrix. Unfortunately, it knows nothing about symmetry. If you care to take a look, you can get the README file from ftp.msc.edu, in the pub/xmol directory, which provides a more detailed description, and also tells how to obtain the code. XMol does require either rs6000, DEC(mips), sun4, sun3, or SGI architectures and X-windows. Good luck, --Stefan ============================================================================== From evanseck@tammy.harvard.edu Fri Dec 3 22:33:07 1993 Return-Path: Subject: Coordinate conversion Anna, CHARMM is a program which may be useful. The "IC FILL" command computes the internal coordinates from cartesian coordinates. The "IC BUILD" option will do the opposite. Good Luck. --Jeff Evanseck ============================================================================== From jkshin@radon.sait.samsung.co.kr Mon Dec 6 02:53:26 1993 Received: from han.hana.nm.kr for jkshin@radon.sait.samsung.co.kr by www.ccl.net (8.6.4/930601.1506) id BAA16008; Mon, 6 Dec 1993 01:58:00 -0500 Received: from (saitgw.sait.samsung.co.kr) by han.hana.nm.kr (4.1/KUM-0.1) id AA23832; Mon, 6 Dec 93 15:58:32 KST Received: from radon.sait.samsung.co.kr by (4.1/SMI-4.1) id AA26059; Mon, 6 Dec 93 14:30:15 KST Received: by radon.sait.samsung.co.kr (920330.SGI/920502.SGI.AUTO) for @saitgw.sait.samsung.co.kr:chemistry@ccl.net id AA06649; Mon, 6 Dec 93 15:58:25 +0900 Date: Mon, 6 Dec 93 15:58:25 +0900 From: jkshin@radon.sait.samsung.co.kr (Jaikwang Shin) Message-Id: <9312060658.AA06649@radon.sait.samsung.co.kr> To: chemistry@ccl.net Subject: Quantum Simulation code? Dear Netters: I am now trying to simulate some quantum mechanical systems with Quantum simulation program such as Path Integral MC/MD, Green Function MC(GFMC) first-principles MD and so forth. So does anyone know about where I can find some template code or who have it? Please mail me to shinjk@cmsrisc.kaist.ac.kr. Thanks. J.-K. Shin ___________________________________________________________________________ Jai K. Shin Fax:0331-280-9089 /O/ __O/ Senior researcher, Ph. D. Tel:0331-280-9168(9) |SAITSAITSAITSA\\T| Supercom. Applic. Center, 02-744-0011(9169) |SAITSAITSAITSAI\\| Samsung Adv. Inst. Tech.(SAIT) | / \ / \ e-mail:jkshin@radon.sait.samsung.co.kr ============================================================================ From fares@host11.lctn.u-nancy.fr Mon Dec 6 04:53:28 1993 Received: from arcturus.ciril.fr for fares@host11.lctn.u-nancy.fr by www.ccl.net (8.6.4/930601.1506) id EAA17181; Mon, 6 Dec 1993 04:17:08 -0500 Received: from host11.lctn.u-nancy.fr by arcturus.ciril.fr with SMTP (1.37.109.4/16.2) id AA04331; Mon, 6 Dec 93 10:17:23 +0100 Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA19256; Mon, 6 Dec 1993 10:04:49 +0100 Date: Mon, 6 Dec 1993 10:04:49 +0100 From: fares@host11.lctn.u-nancy.fr (Mohamed Fares) Message-Id: <9312060904.AA19256@host11.lctn.u-nancy.fr> To: chemistry@ccl.net Subject: number of CSF's with Gaussian92 Dear Netters, I am doing some CISD calculations and I would like to know how to print the number of the Configuration state functions (CSF's). Thanks in Advance. M. Fares fares@host11.lctn.u-nancy.fr From brock@chemie.uni-hamburg.de Mon Dec 6 05:53:28 1993 Received: from deneb.dfn.de for brock@chemie.uni-hamburg.de by www.ccl.net (8.6.4/930601.1506) id FAA17592; Mon, 6 Dec 1993 05:41:59 -0500 Received: from fbihh.informatik.uni-hamburg.de by deneb.dfn.de (4.1/SMI-4.2) id AA04903; Mon, 6 Dec 93 11:41:29 +0100 Received: from pcaix2.chemie.uni-hamburg.de by fbihh.informatik.uni-hamburg.de (5.65+/FBIHH-1.25) with SMTP; id AA28672; Mon, 6 Dec 93 11:41:38 +0100 Received: by pcaix2.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA10855; Mon, 6 Dec 1993 11:25:28 +0100 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9312061025.AA10855@pcaix2.chemie.uni-hamburg.de> Subject: MOPAC 93 Numerical problems To: CHEMISTRY@ccl.net Date: Mon, 6 Dec 1993 11:25:27 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 1062 Dear netters ! Using MOPAC 93 MNDO on an IBM RS/6000 AIX system at precise level repeatly prologation in calculation time occured by typical numerical problems as below, wasting cpu time. As far as I know keyword choice is not demanding but problems occur in special conditions during geometry optimisation i.e. matrix calculation. Unfortunetely messages are not instructive for trouble shooting, at least to me. I should be grateful for suggestions and discussion M.B. MOPAC 93 OUTPUT > Keywords OLDGEO GEO-OK NOINTER DUMP=25H T=24H CHARGE=-12 GNORM=0.1 SCFCRT=0.001 & EF MNDO RECALC=2 DDMIN=0.0 CYCLE: 1 TIME: 74.79 TIME LEFT: 86325.2 GRAD.: 27.661 HEAT:-2961.50 CYCLE: 2 TIME: 939.27 TIME LEFT: 85385.9 GRAD.: 23.803 HEAT:-2961.500 CYCLE: 3 TIME:9999.99 TIME LEFT: 74624.8 GRAD.: 16.963 HEAT:-2961.501 NUMERICAL PROBLEMS IN BRACKETING LAMDA -2488444.18954257946 -2488444189.54257965 -2488444.18954506796 1720475356.18954229 263070.134841924999 (similar result with precise- and AM1-keywords) > From AJS1@phx.cam.ac.uk Mon Dec 6 05:55:25 1993 Received: from ppsw2.cam.ac.uk for AJS1@phx.cam.ac.uk by www.ccl.net (8.6.4/930601.1506) id FAA17537; Mon, 6 Dec 1993 05:14:27 -0500 Received: from fandango.ch.cam.ac.uk by ppsw2.cam.ac.uk with SMTP-CAM (PP-6.0) as ppsw.cam.ac.uk id <17761-0@ppsw2.cam.ac.uk>; Mon, 6 Dec 1993 10:14:20 +0000 Received: by fandango.ch.cam.ac.uk (920330.SGI/MDTG-Vevision: 1.3 fandango.ch.cam.ac.uk) id AA07528; Mon, 6 Dec 93 10:12:06 GMT From: Anthony Stone Message-Id: <9312061012.AA07528@fandango.ch.cam.ac.uk> Subject: Population analysis and dipoles To: chemistry@ccl.net Date: Mon, 6 Dec 1993 10:12:05 +0000 (GMT) X-Mailer: ELM [version 2.4 PL13] Content-Type: text Content-Length: 1582 Population analysis and dipole moments The dipole moment of a molecule can be expressed in terms of atomic moments as sum (atom charge)*(position) + sum (atomic dipoles). This is exact if you define things correctly, but the atomic dipole values will depend on your choice of definition for the atomic charges. The atomic dipoles are usually significant, whatever definition you use for the atom charges, so if you leave them out you will get rotten molecular dipole moments. An exception to this is potential-fitted point charges, which give quite good values for the molecular dipole, but they achieve this by representing atomic dipoles by charges on nearby atoms, so the potential isn't very good in the neighbourhood of a dipolar atom. The Distributed Multipole Analysis procedure, described by Stone & Alderton in Mol. Phys. 110, 123 (1984), generates charges, dipoles, etc. from a wavefunction in a consistent manner (i.e. so that the overall molecular moments are correct for the wavefunction), and in such a way that the higher atomic moments are as small as possible. It is included in the Cadpac program. Bader's partitioning, mentioned by Ken Edgecombe, is much more elegant but it leads to much larger high-rank moments, which is an inconvenience for most applications. For a more general discussion see Stone & Price, J. Phys. Chem. 92, 3325 (1988). Anthony Stone University Chemical Laboratory, Internet: ajs1@phx.cam.ac.uk Lensfield Road, Phone: +44 223 336375 Cambridge CB2 1EW, U.K. Fax: +44 223 336362 From JEREMYW@num-alg-grp.co.uk Mon Dec 6 06:53:29 1993 Received: from ben.britain.eu.net for JEREMYW@num-alg-grp.co.uk by www.ccl.net (8.6.4/930601.1506) id GAA17888; Mon, 6 Dec 1993 06:34:44 -0500 Received: from num-alg-grp.co.uk by ben.britain.eu.net via JANET with NIFTP (PP) id ; Mon, 6 Dec 1993 11:34:34 +0000 Message-Id: <21954.9312061133@nags2.nag.co.uk> Received: from vax.nag.co.uk (nagvax) by nags2.nag.co.uk (4.1/UK-2.1) id AA21954; Mon, 6 Dec 93 11:33:07 GMT Date: 6 Dec 93 11:31:00 WET From: JEREMY WALTON Subject: Re: EISPACK code in C To: chemistry In response to the query about EISPACK routines in C, our EISPACK man (Sven Hammarling) here says that he doesn't believe that there's a public domain C translation of EISPACK. However, he says that it'd be agood idea to switch to LAPACK, for which a C implementation will soon be available. NAG distributes both of these public domain packages for the cost of the distribution media and packaging. Hope this helps. Cheers, Jeremy -------------------------------------------------------------------------------- | Jeremy Walton nagjpw@vax.oxford.ac.uk | | The Numerical Algorithms Group Ltd, Oxford, UK jeremyw@nag.co.uk | | Tel: +44 865 511245 | | Fax: +44 865 310139 | -------------------------------------------------------------------------------- From jyk@host11.lctn.u-nancy.fr Mon Dec 6 10:53:34 1993 Received: from arcturus.ciril.fr for jyk@host11.lctn.u-nancy.fr by www.ccl.net (8.6.4/930601.1506) id KAA19891; Mon, 6 Dec 1993 10:51:03 -0500 From: Received: from host11.lctn.u-nancy.fr by arcturus.ciril.fr with SMTP (1.37.109.4/16.2) id AA09691; Mon, 6 Dec 93 16:51:16 +0100 Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA15365; Mon, 6 Dec 1993 16:38:42 +0100 Date: Mon, 6 Dec 1993 16:38:42 +0100 Message-Id: <9312061538.AA15365@host11.lctn.u-nancy.fr> To: chemistry@ccl.net Subject: field gradient Dear Netters, I tell my questin to all people who have worked with Gaussian. When I use the option "grid" (for example), Gaussian gives on output the field gradient on the different atom centers (in which unit ??). Why is the eigenvalues' sum (for a given atom) not equal to zero ??? For example. I am working on a molecule containing vanadium atom, and I try to find the field gradient on the vanadium. Gaussian gave me the following results. For atom 1(vanadium) I have a result completely different to zero. ------------------------------------------------------------------- Center ---- Electric Field Gradient ---- ---- Eigenvalues ---- ------------------------------------------------------------------- 1 Atom -34878.093029 -34877.662053 -34877.005490 2 Atom -10075.766137 -10073.561024 -10073.518415 3 Atom -981.341478 -980.991774 -980.374420 4 Atom -978.570332 -977.083391 -975.947076 5 Atom -979.633671 -977.776480 -977.080866 6 Atom -394.238175 -393.654034 -393.536365 7 Atom -394.412704 -393.689544 -393.595338 8 Atom -1.922604 -1.432648 -1.419406 9 Atom -1.921059 -1.419987 -1.407123 10 Atom -1.913598 -1.425932 -1.400456 11 Atom -1.917686 -1.425180 -1.405185 12 Atom -34878.078702 -34877.646777 -34876.986685 13 Atom -10075.776626 -10073.564680 -10073.518593 14 Atom -981.340903 -980.988544 -980.374813 15 Atom -978.570506 -977.084740 -975.949028 16 Atom -979.637026 -977.780090 -977.086929 17 Atom -394.239541 -393.655029 -393.537631 18 Atom -394.413199 -393.689689 -393.595758 19 Atom -1.922350 -1.432433 -1.419193 20 Atom -1.921021 -1.419914 -1.407088 21 Atom -1.913570 -1.425796 -1.400256 22 Atom -1.917816 -1.425322 -1.405310 ------------------------------------------------------------------- I would like to know why, and how can I compute a real value for the field gradient for each atom ? Thanks JYK e-mail: jyk@host11.lctn.u-nancy.fr Jean-Yves Kempf Universite de Nancy I Laboratoire de chimie theorique BP 239 54506 Vandoeuvre-les-Nancy France. From braendle@iacrs1.unibe.ch Mon Dec 6 11:58:18 1993 Received: from chx400.switch.ch for braendle@iacrs1.unibe.ch by www.ccl.net (8.6.4/930601.1506) id LAA20503; Mon, 6 Dec 1993 11:13:00 -0500 Received: from aragorn.unibe.ch by chx400.switch.ch with SMTP (PP) id <02239-0@chx400.switch.ch>; Mon, 6 Dec 1993 17:12:50 +0100 From: braendle@iacrs1.unibe.ch (Martin Braendle) Message-Id: <9312061612.AA18285@iacrs1.unibe.ch> Subject: Solar Energy Conversion Conference (IPS-10) To: chemistry@ccl.net Date: Mon, 6 Dec 1993 17:12:39 +0100 (NFT) X-Mailer: ELM [version 2.4 PL20] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Content-Length: 12326 July 24-29, 1994 Tenth International Conference on Interlaken, Photochemical Conversion and Switzerland Storage of Solar Energy (IPS-10) ------------------------------------------------------------------------------ Second circular and call for papers ------------------------------------------------------------------------------ Ladies and Gentlemen It is my pleasure to invite you to participate in the 10th International Conference on Photochemical Conversion and Storage of Solar Energy to be held in the Interlaken Conference Centre, Switzerland, from July 24-29, 1994. IPS conferences are held every two years with the aim of outlining the latest developments in the field of photochemical conversion and storage of solar energy. This IPS conference will cover the following areas: * Photoinduced electron transfer processes; * Photocatalysis in heterogeneous and homogeneous systems; * Photoelectrochemistry; * Photosynthesis in biological and biomimetic systems; => Quantum chemical studies of molecules on surfaces under the influence of light; => (which will be a challenge for computational chemists to contribute) * Thermodynamic aspects of quantum solar energy conversion; * Photochemistry at elevated temperatures: quantum processes?; * Environmental applications of photocatalytic systems; * Materials for photoenergy conversion and photochemical engineering. Two lectures concern solar energy applications and solar energy research in Switzerland. I look forward to seeing you in Interlaken in July 1994. Gion Calzaferri, Chairman of IPS-10 Preliminary Timetable --------------------- Sunday, July 24 14:00-18:00 Registration 19:00 Welcome reception and opening session Monday Tuesday Wednesday Thursday Friday Chairman: Chairman: Chairman: Chairman: Chairman: Dan Devens Franco Akira V. Krishnan, Meisel, Gust, Decker Fujishima Argon USA Rome Tokyo Bangalore USA Italy Japan India 8:15-09:15 John Kerry Jean-Marie Michael Mary A.W. Thomas, Lehn, Gr„tzel, Anne Fox, Rutherford, Notre Dame Strasbourg Lausanne Austin Gif sur Yvette USA France CH USA France 09:15-10:15 Alexis Vincenzo Masakazu Nathan James R. de Vos, Balzani, Anpo, S. Lewis, Bolton, Gent Bologna Osaka Pasadena London Belgium Italy Japan USA Canada 10:15-11:30 Coffee Break and Poster Session 11:30-12:05 Kirill I. Vaidyanathan Frank Edmond Davide Zamaraev, Ramamurthy, Wilkinson, Amouyal, Proserpio, Novosibirsk Delaware Loughborough Orsay Milan Russia USA UK France Italy 12:05-12:40 Thomas Yi Cao, Wolfram Arvind open Nordmann, Wettling, Shah, Zrich Beijing Freiburg Neuchƒtel CH China Germany CH B r e a k f o r l u n c h 14:15-16:15 Poster Session Excursion Poster Session Final Discussions 16:15-16:50 Wolfgang Prabir MichŠle Masamichi Lubitz, K. Dutta, Bolte, Fujihira, Berlin Columbus Aubiere Yokohama Germany USA France Japan Gary Hodes, Rehovot Israel 17:00-18:20 W o r k s h o p s Workshops Boat Trip B r e a k f o r d i n n e r Conference Dinner and Entertainment 20:15-21:15 David O. Lord George Paul Chairman: Hall, Porter Kesselring, Frank Wilkinson, London London Villigen Loughborough UK UK CH UK Workshops --------- The workshops at IPS-10 are designed to provide an opportunity to discuss the results and scientific perspectives of a topic of your main interest in a more detailed fashion. Four workshops will be held in parallel: Thermodynamic aspects of solar energy conversion and photochemistry at elevated temperatures, quantum processes A.J. Nozik, P. Wrfel Electron transfer in photosynthesis and biomimetic model compounds; magnetic resonance studies H. Kurreck, K. M”bius Photoelectrochemistry and solar fuels H. Tributsch. F. Willig Photocatalysis in homogeneous and heterogeneous systems and environmental aspects of photocatalytic systems E. Pelizzetti, N. Serpone Call for papers --------------- Contributions from participants are encouraged. A book of abstracts will be distributed at the conference. Abstracts of plenary lectures, evening lectures, invited lectures and contributed papers must be sent to the conference secretariat of IPS-10, not later than February 28, 1994. All authors will be notified by April 1994 of the decision of the selection committee. Poster submission specifications will be sent to all authors of accepted contributions. The instructions for preparation of the abstracts are given in the enclosed guidelines. Proceedings ----------- The proceedings will be published about four months after the conference by Elsevier Science Publishers in the journal Solar Energy Materials and Solar Cells. Before and during the conference, participants can order the proceedings at the reduced price of CHF 35.00 which includes postage. After the conference, the proceedings have to be ordered direct from the publishers. Posters ------- The contributed posters will all be on display from Monday to Friday during conference hours. The best poster will be awarded a prize based on scientific content and quality of presentation. Location -------- The Thenth International Conference on Photochemical Conversion and Storage of Solar Energy (IPS-10) will be held in the Conference Centre, Interlaken, Switzerland. Registration ------------ If you wish to attend IPS-10, please complete the attached registration form (one copy per participant) and send it by to the IPS-10 secretariat with the appropriate payment, not later than March 31, 1994. Registration fees are as follows: before March 31, 1994 after March 31, 1994 Participants CHF 380.-- CHF 480.-- Students*) CHF 180.-- CHF 280.-- Accompanying persons CHF 95.-- CHF 130.-- Wednesday tour CHF 60.-- CHF 60.-- Conference dinner CHF 100.-- CHF 100.-- Proceedings CHF 35.-- CHF 35.-- The fee covers the book of abstracts, welcome reception, coffee breaks and the Friday boat trip. The conference dinner and a special tour on Wednesday can be booked separately. *) Students have to submit a declaration from their supervisor together with their registration form. Payment ------- Payments for registration must be made in Swiss Francs by money order and are due by March 31, 1994. No personal checks will be accepted. All transfer charges are payable by the participant. Transfer should be made to IPS-10, Bank account: 375.590.41G, Union Bank of Switzerland UBS, Bank clearing number 235, Bubenbergplatz 3, CH-3001 Berne. Cancellation ------------ If you cancel your registration before June 8, 1994, 50% of your registration fee will be refunded. No refunds can be made thereafter. If a written notification has been received by the IPS-10 Secretariat, the refund will be made. Please indicate your address and bank transfer number. Accomodation ------------ Accommodation is available in hotels close to the conference venue. A block booking has been made for conference participants and accompanying persons at hotels of different categories. The prices indicated on the Hotel Reservation Form include service, taxes and breakfast. (...) The Interlaken Tourist Office will send you confirmation of your reservation, at the same time indicating the name and address of your hotel. Book as soon as possible since rooms will be reserved on a first-come, first-served basis. Deadline for hotel reservation: April 24, 1994. After this date, confirmations will depend on hotel availability. Payments for hotel reservation (deposit or transmission of credit card number/final payment) have to be made direct to your hotel. Inquiries: Verkehrsverein Interlaken, Kongressabteilung, H”heweg, CH-3800 Interlaken, Tel. +41 36 22 21 54, Fax +41 36 22 52 21. Third Circular -------------- The third circular containing full details will be sent by the end of May 1994 to those who have registered. The Organizing Committee would appreciate your supplying this information to others who may be interested in attending IPS-10. Language -------- The official language of the conference will be English. Deadline Table -------------- Abstracts February 28 1994 Registration March 31 1994 Hotel Reservation April 24 1994 Cancellation June 8 1994 Correspondence -------------- The IPS-10 Secretariat Institute of Inorganic and Physical Chemistry University of Berne Freiestrasse 3 CH-3000 Berne 9 Switzerland Tel. +41 31 631 42 36 Fax +41 31 631 39 94 International Organizing Committee ---------------------------------- E. Amouyal, France; Y. Cao, China; M. Calvin, USA; G. Calzaferri, Switzerland; F. Decker, Italy; M.A. Fox, USA; A. Fujishima, Japan; M. Fujihira, Japan; D. Gust, USA; G. Hodes, Israel; V. Krishnan, India; J.-M. Lehn, France; D. Meisel, USA; A. Nozik, USA; E. Pelizzetti, Italy; Lord G. Porter, U.K.; N. Serpone, Canada; H. Tributsch, Germany; F. Willig, Germany; K.I. Zamaraev, Russia. ------------------------------------------------------------------------------ Please send me this second circular in printed matter and a hotel reservation form: Name : .................................................................. Adress : .................................................................. .................................................................. .................................................................. Postcode : .................................................................. Town : .................................................................. Country : .................................................................. Tel. : .................................................................. Fax : .................................................................. This coupon can be sent by E-mail to braendle@iac.unibe.ch or by mail to the IPS-10 secretariat. Registrations and Contributions are only accepted if they are sent by mail or by fax to the IPS-10 secretariat. -------------------------------------------------------------------------------- Martin Braendle, Institute for Inorganic and Physical Chemistry, University of Berne, Freiestr. 3, CH-3012 Berne, Email braendle@iac.unibe.ch IPS-10 secretariat: Tel. +41 31 631 42 36 (secretary: B. Niederhauser) Fax +41 31 631 39 94 -------------------------------------------------------------------------------- From nduic@uni-zg.ac.mail.yu Mon Dec 6 13:53:34 1993 Received: from kanin.arnes.si for nduic@uni-zg.ac.mail.yu by www.ccl.net (8.6.4/930601.1506) id NAA21816; Mon, 6 Dec 1993 13:29:54 -0500 X400-Received: by mta kanin.arnes.si in /PRMD=ac/ADMD=mail/C=si/; Relayed; Mon, 6 Dec 1993 19:29:26 +0100 X400-Received: by /PRMD=ac/ADMD=mail/C=yu/; Relayed; Mon, 6 Dec 1993 19:30:32 +0100 Date: Mon, 6 Dec 1993 19:30:32 +0100 X400-Originator: nduic@uni-zg.ac.mail.yu X400-Recipients: CHEMISTRY@ccl.net X400-MTS-Identifier: [/PRMD=ac/ADMD=mail/C=yu/;931206193032] X400-Content-Type: P2-1984 (2) Content-Identifier: 191 Conversion: Prohibited From: Neven Duic Message-ID: <191*/S=nduic/O=uni-zg/PRMD=ac/ADMD=mail/C=yu/@MHS> To: CHEMISTRY@ccl.net Subject: LINPACK in C Dear Netters, Has anybody seen LINPACK routines written in C? Thanks for help. Faithfully yours, Neven Duic nduic@uni-zg.ac.mail.yu From CPSPEN@vm.uoguelph.ca Mon Dec 6 14:53:34 1993 Received: from vm.uoguelph.ca for CPSPEN@vm.uoguelph.ca by www.ccl.net (8.6.4/930601.1506) id OAA22227; Mon, 6 Dec 1993 14:17:35 -0500 Message-Id: <199312061917.OAA22227@www.ccl.net> Received: from VM.UOGUELPH.CA by vm.uoguelph.ca (IBM VM SMTP V2R2) with BSMTP id 4907; Mon, 06 Dec 93 14:19:20 EST Received: from VM.UoGuelph.CA (CPSPEN) by VM.UOGUELPH.CA (Mailer R2.08 R208004) with BSMTP id 0805; Mon, 06 Dec 93 14:19:20 EST Date: Mon, 06 Dec 93 14:10:18 EST From: Glenn Penner Subject: electric field gradients To: chemistry@ccl.net I have the same question as Jean-Yves Kempf. It seems to me that Gaussian 90 gave efg's that were in the principal axis system and could be used to obtain nuclear quadrupolar coupling constants by using the equation X(MHz)= -237Q(b)qzz(au) where Q is the nuclear quadrupole moment in barns and qzz is the largest efg,which was given directly by Guassian in au. With Gaussian 92 we get the same results as Kempf. Glenn Penner From smb@smb.chem.niu.edu Mon Dec 6 14:54:50 1993 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.4/930601.1506) id OAA22465; Mon, 6 Dec 1993 14:49:42 -0500 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA02084 (5.67a/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net>); Mon, 6 Dec 1993 13:49:33 -0600 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net) id AA18720; Mon, 6 Dec 93 13:07:36 -0600 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA18221; Mon, 6 Dec 93 13:07:35 -0600 Date: Mon, 6 Dec 93 13:07:35 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9312061907.AA18221@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: Problem with MP2 on G92 Hello chem-netters, I am wondering if anyone has a suggestion to cure my problem. (OK, one of my problems ;) ) I am running an MP2 optimization using Gaussian-92 on an SGI 4D/35GT (56MB RAM, 2.6 GB empty disk space). Th calculation is invoked with the follwoing command line: # mp2=full/6-31g* opt=(noeigentest,readfc) guess=read geom=checkpoint test the wavefunction and geometry are read in properly, the SCF energy is produced, the MP routine starts and shortly therefeafter dies. I reproduce here all the output following the HF energy: SCF DONE: E(RHF) = -571.917825525 A.U. AFTER 1 CYCLES CONVG = 0.3081D-09 -V/T = 2.0005 S**2 = 0.0000 KE= 5.716385519044D+02 PE=-2.056637036566D+03 EE= 5.599176707957D+02 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 123 NOA= 29 NOB= 29 NVA= 94 NVB= 94 FulOut=F Deriv=T AODrv=T MMem= 0 MDisk= 29 NDisk1= 2428942 NDisk= 72401301 MDiskD= 29 NOA= 29 W3Min= 1860867 MinDsk= 1933622 NDisk2= 5739251 NBas6D= 123 NBas2D= 7821 NTT= 7626 NDExt= 961983 LenExt= 1000000 MDV= 2000000 MDiskM= 169 Disk-based method using N**3 memory for 29 occupieds at a time. Estimated scratch disk usage= 72401301 words. Actual scratch disk usage= 71279101 words. JobTyp=1 Pass 1: I= 1 to 29. Logic failure, MDV= 1772281 NBuf= -15 but FulOut=F. Error termination in Lnk1e. Does anyone know what FulOut=F means? Any suggestions on how to get this running properly? Thanks a bunch! Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 smb@smb.chem.niu.edu From m10!frisch@uunet.UU.NET Mon Dec 6 15:53:38 1993 Received: from relay2.UU.NET for m10!frisch@uunet.UU.NET by www.ccl.net (8.6.4/930601.1506) id PAA22791; Mon, 6 Dec 1993 15:22:13 -0500 Received: from spool.uu.net (via LOCALHOST) by relay2.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA05306; Mon, 6 Dec 93 15:22:06 -0500 Message-Id: <9312062022.AA05306@relay2.UU.NET> Received: from m10.UUCP by uucp3.uu.net with UUCP/RMAIL (queueing-rmail) id 152016.25991; Mon, 6 Dec 1993 15:20:16 EST Received: by m10.gaussian.com; Mon, 6 Dec 93 15:20:50 EST Date: Mon, 6 Dec 93 15:20:50 EST From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: Re: electric field gradients To: chemistry@ccl.net In-Reply-To: Glenn Penner , Mon, 06 Dec 93 14:10:18 EST I have the same question as Jean-Yves Kempf. It seems to me that Gaussian 90 gave efg's that were in the principal axis system and could be used to obtain nuclear quadrupolar coupling constants by using the equation X(MHz)= -237Q(b)qzz(au) where Q is the nuclear quadrupole moment in barns and qzz is the largest efg,which was given directly by Guassian in au. With Gaussian 92 we get the same results as Kempf. Glenn Penner Depending on what one wants to do with the electric field gradient, one may or may not want the traceless version of the matrix. After complaints about the G90 output, we switched in G92 and got complaints the other way. The latest revisions of Gaussian 92 print the damn thing out both ways, so everybody should be happy. Mike Frisch ------- From sling@euclid.chem.washington.edu Mon Dec 6 16:53:36 1993 Received: from euclid.chem.washington.edu for sling@euclid.chem.washington.edu by www.ccl.net (8.6.4/930601.1506) id PAA23066; Mon, 6 Dec 1993 15:58:08 -0500 Received: by euclid.chem.washington.edu (AIX 3.2/UCB 5.64/4.03) id AA26021; Mon, 6 Dec 1993 13:01:05 -0800 Date: Mon, 6 Dec 1993 13:01:05 -0800 From: sling@euclid.chem.washington.edu (Song Ling) Message-Id: <9312062101.AA26021@euclid.chem.washington.edu> To: CHEMISTRY@ccl.net, nduic@uni-zg.ac.mail.yu Subject: Re: LINPACK in C How about EISPACK and LINPACK in FORTRAN? Are they freeware? If so where can they be fetched? Thanks! From shepard@dirac.tcg.anl.gov Mon Dec 6 17:53:59 1993 Received: from dirac.tcg.anl.gov for shepard@dirac.tcg.anl.gov by www.ccl.net (8.6.4/930601.1506) id RAA24069; Mon, 6 Dec 1993 17:50:58 -0500 Received: by dirac.tcg.anl.gov (4.1/SMI-4.1) id AA28851; Mon, 6 Dec 93 16:50:57 CST Date: Mon, 6 Dec 93 16:50:57 CST From: shepard@dirac.tcg.anl.gov (Ron Shepard) Message-Id: <9312062250.AA28851@dirac.tcg.anl.gov> To: CHEMISTRY@ccl.net Subject: Re: LINPACK in C Cc: shepard@tcg.anl.gov >How about EISPACK and LINPACK in FORTRAN? >Are they freeware? If so where can they be fetched? Thanks! I expect that most have figured this out already, but the anonymous ftp address for netlib has been changed from research.att.com. The correct address is included in the following README file. -Ron Shepard ********************************************************************** The netlib ftp site has moved to ftp://netlib.att.com/netlib/ so you should now use ftp netlib.att.com name: anonymous password: binary cd netlib If you have trouble getting through, send email to ehg@research.att.com. From setlik@acsu.buffalo.edu Mon Dec 6 18:53:38 1993 Received: from lictor.acsu.buffalo.edu for setlik@acsu.buffalo.edu by www.ccl.net (8.6.4/930601.1506) id SAA24563; Mon, 6 Dec 1993 18:13:55 -0500 Received: from localhost (setlik@localhost) by lictor.acsu.buffalo.edu (8.6.4/8.6.4) id SAA25553 for CHEMISTRY@ccl.net; Mon, 6 Dec 1993 18:13:51 -0500 Date: Mon, 6 Dec 1993 18:13:51 -0500 From: "Robert F. Setlik" Message-Id: <199312062313.SAA25553@lictor.acsu.buffalo.edu> To: CHEMISTRY@ccl.net Subject: AMBER dynamics question Dear netters, I am planning on doing dynamics simulations on protein/nucleic acid dynamics simulations with AMBER. Does anyone know of any previous simulation of this type with AMBER or does anyone know of appropriate parameters (non- bonded cutoffs, dielectric, etc) for such runs? Thanking you in advance, Rob Setlik .. From frederik@pollux.acs.uci.edu Mon Dec 6 18:54:19 1993 Received: from pollux.acs.uci.edu for frederik@pollux.acs.uci.edu by www.ccl.net (8.6.4/930601.1506) id SAA24690; Mon, 6 Dec 1993 18:43:25 -0500 Received: from localhost.acs.uci.edu by pollux.acs.uci.edu with SMTP id AA04163 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Mon, 6 Dec 1993 15:43:14 -0800 Cc: CHEMISTRY@ccl.net Subject: Re: LINPACK in C In-Reply-To: Your message of Mon, 06 Dec 93 16:50:57 -0600. Date: Mon, 06 Dec 93 15:43:13 -0800 Message-Id: <4160.755221393@pollux.acs.uci.edu> From: "Donald M. Frederick" >>How about EISPACK and LINPACK in FORTRAN? >>Are they freeware? If so where can they be fetched? Thanks! > > I expect that most have figured this out already, but the anonymous > ftp address for netlib has been changed from research.att.com. The > correct address is included in the following README file. -Ron Shepard > ********************************************************************** > > The netlib ftp site has moved to ftp://netlib.att.com/netlib/ > so you should now use > ftp netlib.att.com > name: anonymous > password: > binary > cd netlib > > If you have trouble getting through, send email to > ehg@research.att.com. > > ---Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator > MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) > Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search > My understanding is that both LINPACK and EISPACK have been superceded by LAPACK which contains the functionality of both. It is available from netlib@ornl.gov as source code. I believe that a "C" version will soon be available. ------------------------------------------------------------------------ Donald Frederick | Office of Academic Computing frederik@uci.edu | University of California, Irvine asc@uci.edu | Irvine, CA 92717 (714) 725-3200 | FAX (714) 725-2069 -----------------------------------------------------------------------