From chemistry-request@server.ccl.net Thu Apr 22 08:49:21 1999 Received: from mallard.duc.auburn.edu (mallard2.duc.auburn.edu [131.204.2.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA01506 for ; Thu, 22 Apr 1999 08:49:21 -0400 Received: from localhost (youngd2@localhost) by mallard.duc.auburn.edu (8.8.8+Sun/8.8.8) with SMTP id HAA13265 for ; Thu, 22 Apr 1999 07:45:46 -0500 (CDT) X-Authentication-Warning: mallard.duc.auburn.edu: youngd2 owned process doing -bs Date: Thu, 22 Apr 1999 07:45:46 -0500 (CDT) From: David Young X-Sender: youngd2@mallard2 To: chemistry@ccl.net Subject: Benchmarks and Software In-Reply-To: <371DF872.3422@ibm.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I would like to point out that this conversation on benchmarks is a bit one dimensional. There are some very popular (profitable) chemistry software packages that do poorly on benchmarks but sell because of other factors such as ease of use or functionality. You really need to look at a list of criteria when choosing a software package. Some of them would be Benchmarks of efficiency Cost Ease of use in general Suitability for a particular class of chemical systems. Robustness - what percentage of the time does the job fail to execute even though the inputs are in accordance with the manual? Functionality - does it compute the properties you need? Once you have this information, you still might get a program that does very poorly on several of the criteria in order to address the criteria that is your highest priority. Many people classify ease of use as the one they have used before thus preserving their five year investment of previous time rather than investing another 2 weeks to learn to use another program that would be considered much easier to use. That said, now consider benchmarks specifically. The best model to follow would probably be the one used for CPU benchmarks. These fall into three categories. 1. Benchmarks done by an independent organization. 2. Benchmarks that require that the code be unaltered and compiled without options. 3. Benchmarks in which almost anything is fair game as long as the final answer is correct. In the case of chemistry software, you have to worry about the chemical systems in the benchmark set. A program that does very well on a set of organic molecules may perform miserably or even completely fail to run with a set of transition metals. Computer hardware is also a big factor. One program may do better on PCs while another does better on machines with vector math units. Ideally you would want a break down of all of these factors and one big number at the end. Who does the benchmarks is also a question. Academics may not have a suitable selection of hardware to test codes on and may not wish to publish poor results for fear that the writer of the codes may be a future reviewer. National labs are becoming more tightly tied to industry, thus creating political problems. Industrial workers don't want to spend so much effort unless there is a way to profit from it. Ideally an independent organization (perhaps privately held company) would get hardware manufacturers to give them hardware and charge them a fee besides to do the benchmarks, then they would charge each software company a fee to do their benchemarks, then the benchmarks would be published or on the web free. Perhaps a company that already benchmarks CPUs should hire a chemist to develop and run these tests on the same machines. I wonder if they could get enough money from the project to pay the chemist and add to profits besides? Perhaps the fee they charge should be based on the selling price of the software. Dave Young youngd2@mail.auburn.edu ------------------------------------------------------------------------ Live long and maintain marketable job skills. ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Thu Apr 22 14:36:08 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 OAA06439; Thu, 22 Apr 1999 14:36:07 -0400 Received: from dfw-ix4.ix.netcom.com (dfw-ix4.ix.netcom.com [206.214.98.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA14358 Thu, 22 Apr 1999 14:32:32 -0400 (EDT) Received: (from smap@localhost) by dfw-ix4.ix.netcom.com (8.8.4/8.8.4) id NAA08976; Thu, 22 Apr 1999 13:25:11 -0500 (CDT) Received: from prt-or4-38.ix.netcom.com(207.220.33.102) by dfw-ix4.ix.netcom.com via smap (V1.3) id rma008922; Thu Apr 22 13:24:32 1999 Message-Id: <3.0.6.32.19990422112357.0084d9b0@popd.ix.netcom.com> X-Sender: gallaghe@popd.ix.netcom.com X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Thu, 22 Apr 1999 11:23:57 -0700 To: "Merethe Sjovoll" , chemistry@www.ccl.net From: David Gallagher Subject: Re: CCL:Estimation of vapour pressure of organic liquids and solids Cc: chemistry@www.ccl.net In-Reply-To: <9904221014.ZM20869@fskru5.hre.hydro.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi Merethe, Take a look at: QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors, C. Liang & D. Gallagher; J. Chem Inf. & Comp Sci. Vol 38, Number 2 pages 321-324 Abstract To date, most reported quantitative structure-property relationship (QSPR) methods to predict vapor pressure rely on, at least, some empirical data, such as boiling points, critical pressures, and critical temperatures. This limits their usefulness to available chemicals, and incurs the time and expense of experimentation. A model to predict vapor pressure from only computationally derived molecular descriptors, allowing study of hypothetical structures, is described here. Several multi-linear regressions and artificial neural network analyses were tested with a range of descriptors (e.g. topological and quantum mechanical) derived solely From chemistry-request@server.ccl.net Fri Apr 23 06:20:02 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 GAA32581; Fri, 23 Apr 1999 06:20:01 -0400 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA24433 Fri, 23 Apr 1999 06:16:16 -0400 (EDT) Received: from romeo.ic.ac.uk (romeo.ic.ac.uk [155.198.5.9]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id GAA22290 for ; Fri, 23 Apr 1999 06:16:13 -0400 (EDT) Received: from oban.cc.ic.ac.uk [155.198.5.28] by romeo.ic.ac.uk with smtp (Exim 1.62 #1) id 10ad0F-0003ff-00; Fri, 23 Apr 1999 11:16:11 +0100 Received: from sg1.cc.ic.ac.uk ([155.198.63.8] helo=cscmgb.cc.ic.ac.uk) by oban.cc.ic.ac.uk with esmtp (Exim 1.90 #1) id 10ad0B-0005B1-00; Fri, 23 Apr 1999 11:16:07 +0100 Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (980427.SGI.8.8.8/4.0) id LAA26099; Fri, 23 Apr 1999 11:16:05 +0100 (bst) Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Sender: rzepa@155.198.63.8 Message-Id: Date: Fri, 23 Apr 1999 11:15:59 +0100 To: CHEMISTRY@ccl.net, watoc@ic.ac.uk From: "Rzepa, Henry" Subject: WATOC99 Scientific and Registration Information X-MIME-Autoconverted: from 8bit to quoted-printable by cscmgb.cc.ic.ac.uk id LAA26099 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id GAA32587 WATOC'99: 1-6 August, 1999 ======================= Full information about the scientific program and registration information is now available from the following sources 1. The Royal Society of Chemistry WATOC pages at http://www.chemsoc.org/watoc99/. An Acrobat file is available for downloading from http://www.chemsoc.org/pdf/watoc99.pdf which contains full program information and registration details. (Version 3 or 4 of the Acrobat reader will be needed to print this document, and this is available from http://www.adobe.com/prodindex/acrobat/readstep.html Please note the key dates: 17 May for "early bird registrations" 21 June for normal registrations. Completed registrations should be returned to Mrs Paula Whelan, WATOC99, The Royal Society of Chemistry, Burlington House, London, W1V 0BN UK. 2. Information about WATOC, including how to join and get £100 off the registration fees, is available at http://www.ch.ic.ac.uk/watoc/. This discount also applies to RSC members (http://www.rsc.org/members/join.htm) 3. Anyone having difficulty in printing off the registration pages can get GIF image versions from http://www.ch.ic.ac.uk/watoc/ 4. Abstracts of talks and posters submitted electronically can be searched and viewed from http://www.chemsoc.org/cgi-bin/fx.exe?DB=chemwatoc&P=watoc Please note that abstracts received on paper will only be available via the printed conference abstracts book. From chemistry-request@server.ccl.net Fri Apr 23 07:29:42 1999 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA00276 for ; Fri, 23 Apr 1999 07:29:30 -0400 Received: from pc15105 (pc15105.Chemie.Uni-Marburg.DE [137.248.151.180]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with SMTP id NAA26971; Fri, 23 Apr 1999 13:25:41 +0200 (MEST) From: "Stefan Fau" To: "Jirka Kozelka" Cc: "CCL" Subject: RE: HOMO-LUMO gap in Pt(II) Date: Fri, 23 Apr 1999 13:28:48 +0200 Message-ID: <000201be8d7c$74f72e50$b497f889@pc15105.chemie.uni-marburg.de> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Importance: Normal In-Reply-To: <371F7205.41C6@citi2.fr> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id HAA00277 Dear Jirka, modeling a complex in solution by SCF calculations in the gas phase contains two errors: You neglect correlation and solvent effects. Normally reaction energies are more sensitive to correlation than the geometry. I would not be surprised if this holds for HOMO-LUMO gaps too. By the way, DFT methods include correlation effects and are only slightly more expensive than HF calculations. The HOMO -> LUMO transition is accompanied by a change of the charge distribution. Since the solvent can be polarized by the solute, your ground and excited state energies are lowered (by different amounts) in the presence of a solvent. There are two methods for inclusion of solvents, explicitly including the solvent molecules into the calculation (expensive!) and using a polarizable continuum as a model for the solvent (cheaper). Stefan ______________________________________________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universität Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On > Behalf Of Jirka Kozelka > Sent: Thursday, April 22, 1999 9:01 PM > To: chemistry@www.ccl.net > Subject: CCL:HOMO-LUMO gap in Pt(II) > > > Dear CCL-members, > > I have carried out a number of SCF calculations on Pt(II) complexes with > chloride, amine, and phosphine ligands, using Gaussian 94 and 98, with > different basis sets, and find consistently HOMO-LUMO gaps of 0.3-0.4 > Hartrees, i.e., 65000-90000 cm-1. This is roughly 3 times the excitation > energies of spin-allowed d-d bands seen in > solutions of these species. The difference seems too big to me to be > explained by electron relaxation. I would very much appreciate comments > and/or explications on/of this apparent discrepancy. > We have seen that the bond lengths and dipole moment coming from HF > calculations are quite wrong for these compounds, and one has to apply > correlated methods to get these quantities right. But can it be that the > difference in energies of the HF HOMO/LUMO one-electron orbitals is so > far from the excitation energy? > > I shall summarize the answers. > > Thanks, > > Jirka Kozelka > > -- > Jirka Kozelka > Universite Rene Descartes > URA CNRS 400 > 45 rue des Saints-Peres > 75270 Paris 06 > FRANCE > Tel. +331 42 86 21 75 > Fax +331 42 86 83 87 > E-mail: kozelka@citi2.fr > -= 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 Fri Apr 23 10:14:06 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 KAA02282 for ; Fri, 23 Apr 1999 10:14:04 -0400 From: hfield@kasei.materials.ox.ac.uk Received: from localhost (hfield@localhost) by kasei.materials.ox.ac.uk (8.8.7/8.8.7) with ESMTP id PAA29020 for ; Fri, 23 Apr 1999 15:10:37 +0100 Date: Fri, 23 Apr 1999 15:10:37 +0100 (GMT) Reply-To: horsfield@fecit.co.uk To: chemistry@ccl.net Subject: Non-adiabatic MD: multiple configurations? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am attempting to repeat the calculations of Gersonde and Gabriel (J. Chem. Phys. vol 98 (3), p 2094 (1993)) in which the photodissociation of Cl2 in Xe is discussed. I am attempting to describe the electronic degrees of freedom using a simple one particle model (tight binding), but have found a problem which I fear is fundamental. Since my background is in DFT, I am not well versed in multiple configuration interactions, hence the following question. Excited states within the model are created by promoting an electron from a low lying level to an empty higher lying level. When the interactions are weak I believe this is a reasonable description. But when they are weak, I suspect the model breaks down. Consider the Cl2 dimer. It is unstable with respect to dissociation when placed into an excited state. Thus, on being excited by a photon the atoms begin to separate. As this happens, the HOMO-LUMO splitting decreases until they become nearly degenerate. Thus it is no longer possible to distinguish the excited from the unexcited states. No transition between states is observed to take place. This is a problem should the two atoms meet up again some time later as it is not clear what state they should go into - ground state or excited state. I suspect that the root of the problem is that when the HOMO-LUMO splitting is very small it no longer makes sense to work with a single particle picture - it takes no energy to move between configurations, thus they will mix freely. At this point I get lost. Does this analysis really solve the problem of what state the system is in? Or would there still be ambiguity even if configurations were allowed to mix? 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 Sat Apr 24 07:31:15 1999 Received: from emu.thchem.ox.ac.uk (emu.thchem.ox.ac.uk [163.1.26.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA15985 for ; Sat, 24 Apr 1999 07:31:15 -0400 Received: from localhost (xgwang@localhost) by emu.thchem.ox.ac.uk (8.8.7/8.8.7) with SMTP id MAA24588 for ; Sat, 24 Apr 1999 12:08:37 +0100 Date: Sat, 24 Apr 1999 12:08:37 +0100 (BST) From: Xiaogang Wang To: chemistry@server.ccl.net Subject: source code of Szabo and Ostlund's book Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Does somebody have a copy of the FORTRAN source code, from the Ostlund and Szabo textbook, for performing a two electron STO SCF calculation ? I know somebody has put up this question before, but I cannot find the answer. Thanks! Xiaogang ------------------------------------------------------- Xiaogang Wang Physical and Theoretical Chemistry Laboratory University of Oxford | Tel: 44-1865-275159(O), 44-1865-711623(H) South Parks Road | Fax: 44-1865-275400 Oxford OX1 3QZ | Email:xgwang@emu.thchem.ox.ac.uk UK On leave from Open Laboratory of Bond Selective Chemistry University of Science and Technology of China | Fax: 86-551-3602969 Hefei, 230026 | Email: xgwang@ustc.edu.cn China ------------------------------------------------------- From chemistry-request@server.ccl.net Sat Apr 24 09:06:17 1999 Received: from hugh.chem.uic.edu (HUGH.CHEM.UIC.EDU [131.193.195.93]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA17020 for ; Sat, 24 Apr 1999 09:06:16 -0400 Received: by hugh.chem.uic.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id IAA14298; Sat, 24 Apr 1999 08:35:20 -0500 Date: Sat, 24 Apr 1999 08:35:06 +36000 From: Richard Wood To: Xiaogang Wang cc: chemistry@server.ccl.net Subject: Re: CCL:source code of Szabo and Ostlund's book In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have the book. The code runs on pages 418-428. Richard On Sat, 24 Apr 1999, Xiaogang Wang wrote: > Dear CCLers, > > Does somebody have a copy of the FORTRAN source code, from the Ostlund > and Szabo textbook, for performing a two electron STO SCF calculation ? > > I know somebody has put up this question before, but I cannot find the > answer. > > Thanks! > Xiaogang > > ------------------------------------------------------- > Xiaogang Wang > Physical and Theoretical Chemistry Laboratory > University of Oxford | Tel: 44-1865-275159(O), 44-1865-711623(H) > South Parks Road | Fax: 44-1865-275400 > Oxford OX1 3QZ | Email:xgwang@emu.thchem.ox.ac.uk > UK > > On leave from > Open Laboratory of Bond Selective Chemistry > University of Science and Technology of China | Fax: 86-551-3602969 > Hefei, 230026 | Email: xgwang@ustc.edu.cn > China > ------------------------------------------------------- > > > -= 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 Sat Apr 24 09:12:40 1999 Received: from iris.inc.bme.hu (iris.inc.bme.hu [152.66.63.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA17103 for ; Sat, 24 Apr 1999 09:12:39 -0400 Received: from localhost (toma@localhost) by iris.inc.bme.hu (8.9.1/8.9.1) with ESMTP id OAA19588; Sat, 24 Apr 1999 14:08:38 +0100 (BUD) Date: Sat, 24 Apr 1999 14:08:38 +0100 From: Karpati Tamas To: Stefan Fau cc: Jirka Kozelka , CCL Subject: Re: CCL:HOMO-LUMO gap in Pt(II) In-Reply-To: <000201be8d7c$74f72e50$b497f889@pc15105.chemie.uni-marburg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Jirka, Have you compared the experimental excitation energies to those came from CIS calculations? They should be much more precise since CIS is developed for this aim, and in fact, this is the cheepest ab initio tool to perform such a calculation. Using Gaussian, you may even take the solvent effects into account. I would suggest to try this. Also, in the former days of spectroscopy, semiempirical methods were used for predicting electron excitation and ionisation energies. If everything else fails, i would -at least- try some of them. Most of them is parametrized on experimental data (IPs, etc.) Many programs that are dealing with semiempirical calculations allows you to carry out CIS calculations on semiempirical SCF, as well. For very large systems -in my opinion- this is the only way. Hope this helps. Best wishes, Tamas Karpati Technical University of Budapest, Hungary toma@iris.inc.bme.hu From chemistry-request@server.ccl.net Sat Apr 24 13:10:00 1999 Received: from emu.thchem.ox.ac.uk (emu.thchem.ox.ac.uk [163.1.26.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA19102 for ; Sat, 24 Apr 1999 13:10:00 -0400 Received: from localhost (xgwang@localhost) by emu.thchem.ox.ac.uk (8.8.7/8.8.7) with SMTP id RAA24837 for ; Sat, 24 Apr 1999 17:47:19 +0100 Date: Sat, 24 Apr 1999 17:47:19 +0100 (BST) From: Xiaogang Wang Reply-To: Xiaogang Wang To: chemistry@server.ccl.net Subject: whereabouts of source code in Szabo and Ostlund's book Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I have got the source code about 2 electron STO SCF calculation >from the web. I forward a message from one kind CCLer below. I want to thank everbody who answered my question. Xiaogang ------------------------------------------------------- Xiaogang Wang Physical and Theoretical Chemistry Laboratory University of Oxford | Tel: 44-1865-275159(O), 44-1865-711623(H) South Parks Road | Fax: 44-1865-275400 Oxford OX1 3QZ | Email:xgwang@emu.thchem.ox.ac.uk UK On leave from Open Laboratory of Bond Selective Chemistry University of Science and Technology of China | Fax: 86-551-3602969 Hefei, 230026 | Email: xgwang@ustc.edu.cn China ------------------------------------------------------- ---------- Forwarded message ---------- Date: Sat, 24 Apr 1999 16:19:51 +0200 From: Alexander Klinsky To: Xiaogang Wang Subject: Re: CCL:source code of Szabo and Ostlund's book > Does somebody have a copy of the FORTRAN source code, from the Ostlund > and Szabo textbook, for performing a two electron STO SCF calculation ? You can get it with the Hyperchem 5 CDK. There is a free evaluation version at www.hyper.com. After installation look in the cdk/fortran/szabostl folder. There is the source code from the book. Kind regards, Alexander Klinsky Department of Applied Theoretical Biochemistry Insitute of Theoretical Chemistry University of Vienna Austria From chemistry-request@server.ccl.net Sat Apr 24 14:22:00 1999 Received: from rzusuntk.unizh.ch (rzumail2.unizh.ch [130.60.128.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA19660 for ; Sat, 24 Apr 1999 14:22:00 -0400 Received: [from rzusgi.unizh.ch (chburger@rzusgif.unizh.ch [130.60.68.19]) by rzusuntk.unizh.ch (8.8.5/SMI-5.25) with SMTP id UAA12354 for ; Sat, 24 Apr 1999 20:17:58 +0200 (MET DST)] Date: Sat, 24 Apr 1999 20:17:58 +0200 (MDT) From: "Dr. Peter Burger" To: chemistry@server.ccl.net Subject: CCL: optimizer Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am in search for a freely available (short) geometry optimizer (for equilibrium & TS opt.), which can read in coordinates, gradients and energies externally from a file and generate geometry updates. 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). Preferably the optimizer should be capable of handling cartesian coordinates, Z-matrices and acknowledge applied geometrical constraints. Different optimization routines/algorithms were obviously a plus. Many thanks in advance, Peter ----------------------------------- Peter Burger University of Zuerich chburger@aci.unizh.ch From chemistry-request@server.ccl.net Sat Apr 24 17:05:11 1999 Received: from oxmail.ox.ac.uk (oxmail4.ox.ac.uk [163.1.2.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA21315 for ; Sat, 24 Apr 1999 17:05:10 -0400 Received: from ermine.ox.ac.uk ([163.1.2.13]) by oxmail.ox.ac.uk with esmtp (Exim 2.10 #1) id 10b9Xu-0000DD-00; Sat, 24 Apr 1999 22:01:06 +0100 Received: from ivan (helo=localhost) by ermine.ox.ac.uk with local-smtp (Exim 2.12 #1) id 10b9Xu-0002Jp-00; Sat, 24 Apr 1999 22:01:06 +0100 Date: Sat, 24 Apr 1999 22:01:06 +0100 (BST) From: "Ivan I. Oleinik" To: "Dr. Peter Burger" cc: chemistry@server.ccl.net Subject: Re: CCL:optimizer In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Peter, Could you please summarize the answers. This is very important for my work but I think, this is the issue that might be of great interest for many people around. Ivan. ------------------------------------------------------------------------ Ivan I. Oleinik E-mail : ivan.oleinik@materials.ox.ac.uk Department of Materials University of Oxford Parks Road Oxford OX1 3PH Tel : +44 (0)1865 283325 United Kingdom Fax : +44 (0)1865 273764 ------------------------------------------------------------------------ On Sat, 24 Apr 1999, Dr. Peter Burger wrote: > > Dear CCLers, > > I am in search for a freely available (short) geometry optimizer > (for equilibrium & TS opt.), which can read in coordinates, gradients > and energies externally from a file and generate geometry updates. > 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). > > Preferably the optimizer should be capable of handling cartesian > coordinates, Z-matrices and acknowledge applied geometrical constraints. > Different optimization routines/algorithms were obviously a plus. > > Many thanks in advance, > > Peter > > ----------------------------------- > Peter Burger > University of Zuerich > chburger@aci.unizh.ch > > -= 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 > > > > > >