From G.Raether@dkfz-heidelberg.de Fri Nov 17 03:20:02 1995 Received: from ns.DKFZ-Heidelberg.de for G.Raether@dkfz-heidelberg.de by www.ccl.net (8.6.10/950822.1) id DAA07628; Fri, 17 Nov 1995 03:15:26 -0500 Received: from mbp-sun7.inet.dkfz-heidelberg.de (mbp-sun7.inet.dkfz-heidelberg.de [193.174.48.242]) by ns.DKFZ-Heidelberg.de (8.6.10/DKFZ-8.6.9) with SMTP id JAA12760; Fri, 17 Nov 1995 09:15:36 +0100 Received: by mbp-sun7.inet.dkfz-heidelberg.de (5.x/SMI-SVR4) id AA19549; Fri, 17 Nov 1995 09:21:54 +0100 Date: Fri, 17 Nov 1995 09:21:54 +0100 Message-Id: <9511170821.AA19549@mbp-sun7.inet.dkfz-heidelberg.de> From: Gerd Raether To: SERGEI@ps1515.chemie.uni-marburg.de Cc: CHEMISTRY@www.ccl.net In-Reply-To: <71D2912772F@ps1515.chemie.uni-marburg.de> (SERGEI@ps1515.chemie.uni-marburg.de) Subject: Re: CCL:G:Overlap integrals Dear Dr. Vyboishchikov " I am looking for a Fortran subroutine that can calculate overlap integrals over primitive Gaussian functions of s-, p-, and d-type. Any hints would be greatly appreciated. " Do you have the Gaussian package? Then you will find Fortran subroutines in l302.F Best Regards! Gerd Raether Tel. +49-6221/422337, FAX: +49-6221/422333 email: g.raether@dkfz-heidelberg.de --------------------------------------------> German Cancer Research Center (DKFZ) Department of Molecular Biophysics (0810) Head: Priv.Doz. Dr. Sandor Suhai Im Neuenheimer Feld 280 D-69120 Heidelberg, Germany <-------------------------------------------- From sanja@indigo.irb.hr Fri Nov 17 04:05:04 1995 Received: from indigo.irb.hr for sanja@indigo.irb.hr by www.ccl.net (8.6.10/950822.1) id DAA08436; Fri, 17 Nov 1995 03:54:54 -0500 Received: by indigo.irb.hr (940816.SGI.8.6.9/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id JAA20351; Fri, 17 Nov 1995 09:56:18 -0800 From: "sanja" Message-Id: <9511170956.ZM20349@indigo.irb.hr> Date: Fri, 17 Nov 1995 09:56:09 -0800 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: NBO Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello all, I am interested in the NBO program, version4.0, written by Glendening, Reed, Carpenter and Weinhold. Some info how I can obtain it will be helpful. Thanks!!! Best regards, Sanja -- *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* Sanja Sekusak e-mail: sanja@indigo.irb.hr Rudjer Boskovic Institute phone: (385-1) 456 10 89 HR-10001 Zagreb, CROATIA fax: (385-1) 27 26 48 *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* From rochus@felix.anorg.chemie.tu-muenchen.de Fri Nov 17 06:35:05 1995 Received: from felix.anorg.chemie.tu-muenchen.de for rochus@felix.anorg.chemie.tu-muenchen.de by www.ccl.net (8.6.10/950822.1) id GAA10631; Fri, 17 Nov 1995 06:21:33 -0500 Received: by felix.anorg.chemie.tu-muenchen.de (940816.SGI.8.6.9/930416.SGI) id MAA10054; Fri, 17 Nov 1995 12:19:32 +0100 From: "Rochus Schmid" Message-Id: <9511171219.ZM10052@felix> Date: Fri, 17 Nov 1995 12:19:32 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Charges on TM Cc: rochus@felix.anorg.chemie.tu-muenchen.de Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, Sorry for the delay. Recently I posted the following question to the list: On Oct 31, 9:12am, Rochus Schmid wrote: > Subject: Loewdin charges/ DFT > Dear Netters, > > Recently I've optimized a number of low valent Rhodium (I) complexes with > DGauss on the LDA level (DZVP basis). The Loewdin charges of the metal atom > calculated by the program show a reasonable tendency for the different > complexes, but the absolute values are always negative (down to -1), which I > didn't expect. Others (they do a lot of TM ab initio calculations) told me, > that they never get negative values in any charge analysis for TM atoms. > > My questions are: > > - is this something to worry about? (I want to discuss the tendency > only) > - if it is something unusual, what is the origin: DFT or the Loewdin > charge analysis? > > I would be very happy about any hints/ comments on this matter. > I will summarize to the net. > Thanks in advance. > > Rochus > > -- > >-- End of excerpt from Rochus Schmid Thanks very much to all who have replied. The conclusion is -I think- that there is nothing to worry about negative charges on TM (Others find the same). I can't really say wether or not it comes >from DFT. The Mulliken charges are negative as well in the case of my complexes, but the absolute values are much lower. Both Loewdin and Mulliken show the same trends. There is also the question about basis set dependency. But e.g. Elaine (see summary below) states, that she get's even more negative charges with larger basis sets. Prof. Istvan Mayer suggested to do the same calc. with HF or so to check what happens. Didn't find the time to do that yet (but I will). Thanks again. Have a nice day. Greetings, Rochus ******************************************************************************* On Oct 31, 10:41am, Andreas Ehlers wrote: > Subject: Re: CCL:Loewdin charges/ DFT > Lieber Rochus, > ich hoffe es stoert dich nicht, wenn ich dich auf Deutsch anspreche, aber > dann kann ich schneller antworten, als in Englisch. > Um es kurz zu ssgen, es gibt nichts, worueber du dir Sorgen machen muesstest. > Solange deine berechneten Ladungen den erwarteten Trend widerspiegeln ist > alles in Ordnung. Allerdings ist glaube ich die Diskussion um > Partialladungen fast so alt wie die Quantenchemie. Fest steht, dass > Partialladungen keine quantenchemischen Observablen sind und man keine > absoluten Werte dafuer angeben kann. Stattdessen muss man irgendein > Modell anwenden und mit der Entscheidung fuer ein bestimmtes Modell > entscheidet man sich fuer eine ganz bestimmte Methode, die > Elektronendichte zwischen zwei Atomen aufzuteilen. Und je nach methode > kann man ganz unterschiedliche Werte bekommen. Lass Dich nicht > verunsichern durch die Tatsache, dass jemand bei ab initio Rechnungen nur > positive Werte errechnet hat. Ich selbst habe ab initio Rechnungen von > Ubergangsmetallcarbonylen gemacht und sowohl Bader-Ladungen als auch > NBO-Ladungen dazu berechnet. Das Ergebnis war, dass mit der einen Methode > eine Partialladung am Metall von ca +1 und mit der anderen eine von ca -1 > herrauskam, je nach Methode fuer die selbe Wellenfunktion. > Da ich gerade DFT-Berechnungen mache, kann ich zufaellig auch hierfuer > ein Beispiel angebeben. Fuer Cr(CO)6 erhalte ich -.2939 (Gross charges) > bzw. .2311 (Hirshfeld charges) bzw 1.288 (Vornoi charges) fuer das Cr. > > Der entscheidende Punkt ist jetzt, zu fragen welches Modell spiegelt die > erwarteten Trends am besten wieder und nicht zu fragen welches Modell > liefert die besten Werte. Wie gesagt, es handelt sich nicht um eine qc. > Obsevable. Daher lassen sich die berechneten Werte nur mit den Daten > vergleichen, die der Chemiker intuitiv im Kopf hat (wie z. B das Metall > im Komplex XYZ ist positiv). Diese entspringen aber ebenso irgendeinem > Modell. Auch der Chemiker ordnet intuitiv die E-Dichte in einer Bindung > irgendwie einem bestimmten Atom zu, ebenso wie Bader oder Mulliken etc. > > Ich weiss, dass es ausgesprochen schwer ist, diesen Standpunkt jemanden > klarzumachen, der nur experimentell arbeitet und im allgemeinen nur in > seinem Modell von Nukleophilie oder Elektrophilie arbeite. Aber als > Theoretiker muss man halt mit unterschiedlichen Modellen arbeiten. Und > wenn die von dir berechneten Loewdin-Ladungen die richtigen Trends > wiederspiegeln, hast du schon viel gewonnen. > > Viel Erfolg mit deinen Arbeiten, > Andreas > > =========================================================================== > = - Andreas Ehlers = > = (__) ____ - Afdeling Theoretische Chemie, Faculteit Scheikunde = > = (oo)/ \/~`- Vrije Universiteit Amsterdam = > = U (__)_____|| - De Boelelaan 1083, 1081 HV Amsterdam U U U = > = \|/ || W|| - [ ehlers@iodine.chem.vu.nl \|/ \|/ \|/ = > =========================================================================== > >-- End of excerpt from Andreas Ehlers On Nov 6, 12:03pm, E.A.Moore (Elaine Moore) wrote: > Subject: Loewdin charges on TM > Regarding your e-mail to CCL. I am surprised your colleagues never get negative > charges on the metal. I have several ab initio runs in which this occurs > although in all cases the Mulliken charge is positive. As I was not particularly > interested in the charges I just assumed it was a result of the way electrons > are partitioned between atoms to give the charge. Interestingly improving the > basis set on Ti in TiCl4 makes the charge on Ti more negative. > Elaine A. Moore > Open University > UK > e.a.moore@open.ac.uk >-- End of excerpt from E.A.Moore (Elaine Moore) On Oct 31, 9:13am, David Heisterberg wrote: > Subject: Re: CCL:Loewdin charges/ DFT > Do you have a similar quality basis on all the atoms? Of course, > "similar quality" is hard to define, but the charges can be very > sensitive to choice of basis set. Just a guess. > > Dave Heisterberg >-- End of excerpt from David Heisterberg Yes: all DZVP On Oct 31, 9:41am, schrecke@zinc.chem.ucalgary.ca wrote: > Subject: Re: CCL:Loewdin charges/ DFT > > > > Hi Rochus, I don't know the answer to your questions, however, I think I can > give you some hints. It is by now well known that the LDA level is in general > insufficient for transition metals, e.g., to get geometries right, you need > gradient corrections. Secondly, I wonder wether for 4d transition metals, > you need to include already relativity (well, probably you can still get away > without). Finally, I am not quite sure wether a double-zeta type basis is sufficient. > But as I said, I don't know how (and if at all) these points apply to your > particular problem. > > Yours sincerely, Georg > > ============================================================================== > Georg Schreckenbach Tel: (Canada)-403-220 8204 > Department of Chemistry FAX: (Canada)-403-289 9488 > University of Calgary Email: schrecke@zinc.chem.ucalgary.ca > 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 > ============================================================================== >-- End of excerpt from schrecke@zinc.chem.ucalgary.ca I optimized some of the complexes on NLDA (BP) level, eg. LDA: -1.385 Loewdin charge on Rh NLDA: -1.348 Loewdin charge on Rh On Nov 1, 5:32pm, ccl@cric.chemres.hu wrote: > Subject: Re: CCL:Loewdin charges/ DFT > > Try a normal (non-DFT, i.e. Hartree-Fock-Roothaan) calculation to decide > whether DFT or the charge analysis is the source of your problem. I am > much currious about the result, so please inform me too. > > Regards, > > Istvan Mayer > -- ******************************************************************************** Rochus Schmid Technische Universitaet Muenchen Tel. ++49 89 3209 3140 Anorganisch Chemisches Institut 1 Fax. ++49 89 3209 3473 Prof. W. A. Herrmann E-mail: Lichtenbergstrasse 4 rochus@felix.anorg.chemie.tu-muenchen.de 85747 Garching ******************************************************************************** From toukie@zui.unizh.ch Fri Nov 17 08:05:06 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id IAA12161; Fri, 17 Nov 1995 08:04:23 -0500 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA04719; Fri, 17 Nov 95 14:04:08 +0100 X-Nupop-Charset: Swiss Date: Fri, 17 Nov 1995 15:04:34 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <54275.toukie@zui.unizh.ch> To: chemistry@www.ccl.net Subject: Uss and Upp Dear Colleagues; Is anyone familiar with the abbreviations "Uss" and "Upp" as they might apply to physical or quantum chemistry? They have units of eV, and may refer to something relating to spectroscopy, but as of this writing I haven't been able to find any useful definitions or descriptions of "Uss" and "Upp". Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro ZH, CH toukie@zui.unizh.ch From taisung@chem.duke.edu Fri Nov 17 09:35:07 1995 Received: from chem.duke.edu for taisung@chem.duke.edu by www.ccl.net (8.6.10/950822.1) id JAA15097; Fri, 17 Nov 1995 09:31:56 -0500 Received: from debye.chem.duke.edu (debye.chem.duke.edu [152.3.169.112]) by chem.duke.edu (8.7.1/Duke-1.1) with ESMTP id JAA27654; Fri, 17 Nov 1995 09:31:55 -0500 (EST) Received: (taisung@localhost) by debye.chem.duke.edu (8.7.1/Duke-1.1) id JAA07444; Fri, 17 Nov 1995 09:31:54 -0500 (EST) Date: Fri, 17 Nov 1995 09:31:53 -0500 (EST) From: Taisung Lee To: "Hr Dr. S. Shapiro" cc: chemistry@www.ccl.net Subject: Re: CCL:Uss and Upp In-Reply-To: <54275.toukie@zui.unizh.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, As I know, Uss and Upp are used in semiempirical methods as one-electron parametrical energy. You can find them in semiempirical parametrization papers. Taisung Lee > Dear Colleagues; > > Is anyone familiar with the abbreviations "Uss" and "Upp" as they might > apply to physical or quantum chemistry? They have units of eV, and may refer > to something relating to spectroscopy, but as of this writing I haven't been > able to find any useful definitions or descriptions of "Uss" and "Upp". > > Thanks in advance to all responders. > > > Sincerely, > > (Dr.) S. Shapiro > ZH, CH > toukie@zui.unizh.ch > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: toukie@zui.unizh.ch > -- Original Sender From: Address: toukie@zui.unizh.ch > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From owner-chemistry@ccl.net Fri Nov 17 10:05:10 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA15877; Fri, 17 Nov 1995 10:00:01 -0500 Received: from relay5.UU.NET for frisch@gaussian.com by bedrock.ccl.net (8.7.1/950822.1) id JAA04951; Fri, 17 Nov 1995 09:59:59 -0500 (EST) Received: from uucp6.UU.NET by relay5.UU.NET with SMTP id QQzqgh20731; Fri, 17 Nov 1995 09:59:55 -0500 (EST) Received: from m10.UUCP by uucp6.UU.NET with UUCP/RMAIL ; Fri, 17 Nov 1995 09:59:55 -0500 Received: from mjf by m10.gaussian.com; Thu, 16 Nov 1995 16:47:02 -0500 Received: by mjf (AIX 4.1/UCB 5.64/4.03) id AA15732; Thu, 16 Nov 1995 16:47:01 -0500 From: frisch@gaussian.com (Mike Frisch) Message-Id: <9511162147.AA15732@mjf> Subject: Re: CCL:G:How to keep a particular state To: chemistry@ccl.net Date: Thu, 16 Nov 1995 16:47:01 -0500 (EST) In-Reply-To: <9511160925.ZM18743@infiniti.wavefun.com> from "" at Nov 16, 95 09:25:47 am X-Mailer: ELM [version 2.4 PL24] Content-Type: text There have been several questions about SCF and different electronic states, and enough mis-information has been posted that a coherent reply is needed. Several different issues have been mixed together in the responses: 1. Getting Gaussian to find an SCF solution of a particular symmetry. 2. Whether SCF always converges to the ground state. 3. Whether an SCF solution different from the ground state (lowest) solution but of the same symmetry is phycially meaning ful. 4. Whether one always wants the ground state in all calculations, or all calculations involving a reaction. The original question was about either 1 or 3 (it was open to either interpretation). First of all, an SCF can converge to a minimum or a saddle point in the space of possible wavefunctions. The nature of the stationary point found can be testing by finding if the orbital rotation Hessian has any negative eigenvalues (Stable keyword in G94, or Stable=Opt to move downhill to a local minimum). Once a minimum is found, it is not guaranteed to be the global minimum, although it usually is in practice. (In fact, it takes some effort to produce an example of multiple local minima, and this usually involves stretching multiple bonds.) There is a rather useless theorem that if pure SCF (without DIIS or any other extrapolation) converges, then the resulting wavefunction is a local minimum. In practice, pure SCF is so slow and unreliable that everyone uses some extrapolation method. This greatly reduces the number of SCF iterations required and greatly increases the likelihood of finding a solution but does create the possibility of finding a saddle point instead of a minimum. The theorem has led some people to the false assumption that if the SCF converges, even with normal extrapolation proceedures, then it must be stable. In practice, the stability should be tested if there is any doubt or uncertainty about the solution -- this includes any case in which significant convergence difficulties are encountered. If a solution of the SCF equations which has a different symmetry than the ground state is found, then the variational principle applies and the energy of this state is an upper bound on the energy of the lowest excited state of its symmetry. If the SCF is started with an initial guess of a different symmetry than the ground state and is constrained to consider wavefunctions of only this symmetry, then such a solution can be found. This is typically done by keeping the number of occupied orbitals of each symmetry type fixed. The route command for this in Gaussian 94 is SCF=Symm. A solution of the standard SCF equations which is of the same symmetry as the ground state only provides an upper bound on the ground state energy. A solution with the same symmetry as the ground state which is not the lowest solution is an arbitrary mixture of the ground state and excited states of the same symmetry. It does not provide an upper bound on any energy except the ground state, and is not a good approximation to the the wavefunction for any excited state, since it has an unknown amount of ground state mixed in. These general excited states must be studied by a method which enforces orthogonality to the ground state, such as CIS or CASSCF. While typical reactions occur entirely on the ground state potential energy surface, as one poster noted, there are many cases of surface crossings. These are an important feature of photochemical reactions. The usual case of ground state reactions can be reliably studied in Gaussian by using Stable=Opt to ensure that the wavefunctions used at each structure are minima in wavefunction space. For details on studying conical intersections and related photochemistry, see the appropriate references to Mike Robb's work in the Gaussian manual. Mike Frisch frisch@lorentzian.com From wangyo@CHIMCN.UMontreal.CA Fri Nov 17 11:50:09 1995 Received: from harfang.CC.UMontreal.CA for wangyo@CHIMCN.UMontreal.CA by www.ccl.net (8.6.10/950822.1) id LAA19138; Fri, 17 Nov 1995 11:43:44 -0500 Received: from chims1.CHIMCN.UMontreal.CA (chims1.CHIMCN.UMontreal.CA [132.204.11.106]) by harfang.CC.UMontreal.CA with ESMTP id LAA29374 (8.6.11/IDA-1.6); Fri, 17 Nov 1995 11:42:13 -0500 Received: by chims1.CHIMCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id QAA02394; Fri, 17 Nov 1995 16:43:51 GMT Date: Fri, 17 Nov 1995 11:43:51 -0500 (EST) From: Wang Youliang Subject: Re: CCL:Uss and Upp To: "Hr Dr. S. Shapiro" cc: chemistry@www.ccl.net In-Reply-To: <54275.toukie@zui.unizh.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 17 Nov 1995, Hr Dr. S. Shapiro wrote: > Dear Colleagues; > > Is anyone familiar with the abbreviations "Uss" and "Upp" as they might > apply to physical or quantum chemistry? They have units of eV, and may refer > to something relating to spectroscopy, but as of this writing I haven't been > able to find any useful definitions or descriptions of "Uss" and "Upp". > > Thanks in advance to all responders. > > > Sincerely, > > (Dr.) S. Shapiro > ZH, CH > toukie@zui.unizh.ch > Uss and Upp are the core integrals for s and p orbitals respectively, which are parameterized according to related spectrosocpy data in the different scheme, such as CNDO, INDO, AM1, PM3,..... You can easily find the definition in any book or paper which describes the semi-empirical calculations. For example, PM3, by J. Stewart, J. Comput.Chem. Vol.10 (2), 209 (1989). Good lucky. Y. Wang wwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwww w email: wangyo@chimcn.umontreal.ca w w Web: http://www.centrcn.umontreal.ca/~wangyo w wwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwww From owner-chemistry@ccl.net Fri Nov 17 12:35:12 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA20230; Fri, 17 Nov 1995 12:30:36 -0500 Received: from nessie.mcc.ac.uk for Jonathan.Connor@mailhost.mcc.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id MAA06661; Fri, 17 Nov 1995 12:30:26 -0500 (EST) Message-Id: <199511171730.MAA06661@bedrock.ccl.net> Received: from mailhost.mcc.ac.uk by mailhost.mcc.ac.uk id <05163-0@mailhost.mcc.ac.uk>; Fri, 17 Nov 1995 17:29:58 +0000 Subject: Theoretical Chemistry Days No 3 To: chemistry@ccl.net Date: Fri, 17 Nov 1995 17:29:55 +0100 (MET) X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit From: Jonathan Connor Sender: Jonathan.Connor@mailhost.mcc.ac.uk Forwarded message: Delivery-Date: Wed, 7 Jun 1995 17:04:56 +0100 Subject: Theoretical Chemistry Days No 3 To: j.n.l.Connor@manchester.ac.uk Date: Wed, 7 Jun 1995 17:04:22 +0100 (BST) X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1853 From: Jonathan Connor Sender: Jonathan.Connor@mailhost.mcc.ac.uk Royal Society of Chemistry: Theoretical Chemistry Group Statistical Mechanics and Thermodynamics Group and EPSRC Collaborative Computational Project No. 5: Computer Simulation of Condensed Phases THEORETICAL CHEMISTRY DAYS No. 3: RECENT ADVANCES IN MOLECULAR SIMULATION A half-Day meeting to be held in the Department of Chemistry, University College, London on Wednesday 6th December 1995, >from 13.30 to 17.10. Programme 1330 Chairman's Introduction, Professor J. N. L. Connor (University of Manchester) 1340 Keynote Lecture: Molecular Simulation: Recent Advances. Professor D. J. Tildesley (University of Southampton). 1430 Simulation of Polymers: Recent Advances. Professor J. H. R. Clarke (UMIST). 1455 Tea 1530 Plenary Lecture: Molecular Dynamics from First Principles: Recent Advances. Professor R. Car (Ecole Polytechnique Federale de Lausanne, Switzerland). 1620 Simulation of Stretched Crystals: Recent Advances, Professor R. M. Lynden-Bell (Queen's University, Belfast). 1645 Simulation of Liquid Crystals: Recent Advances, Doctor M. P. Allen (University of Bristol). 1710 Close Organiser: Professor J. N. L. Connor, Department of Chemistry, University of Manchester, Manchester M13 9PL. Local Organiser: Doctor Sally Price, University College London. -- ****************************************************************************** Professor J.N.L. Connor, Phone(direct line): 0161-275-4693 (national) Department of Chemistry, :+44-161-275-4693 (international) University of Manchester, Manchester M13 9PL, Phone(secretary): 0161-275-4686 or 4600 England. Fax: 0161-275-4734 or 4598 ****************************************************************************** -- ****************************************************************************** Professor J.N.L. Connor, Phone(direct line): 0161-275-4693 (national) Department of Chemistry, :+44-161-275-4693 (international) University of Manchester, Manchester M13 9PL, Phone(secretary): 0161-275-4686 or 4600 England. Fax: 0161-275-4734 or 4598 ****************************************************************************** From rvgloss@criba.edu.ar Fri Nov 17 18:50:14 1995 Received: from criba.edu.ar for rvgloss@criba.edu.ar by www.ccl.net (8.6.10/950822.1) id SAA01965; Fri, 17 Nov 1995 18:49:14 -0500 Received: by criba.edu.ar (4.1/SMI-4.1) id AA10242; Fri, 17 Nov 95 20:49:21 WDT Date: Fri, 17 Nov 95 20:49:21 WDT From: rvgloss@criba.edu.ar (Daniel Glossman) Message-Id: <9511172349.AA10242@criba.edu.ar> To: chemistry@www.ccl.net Subject: limonoids Dear CCLers, I would appreciate to get some references on limonoids (meliacins), experimental and computational chemistry results. Thanks in advance Daniel Glossman ------------------------------------------------------------------------ Dr. M. Daniel Glossman Universidad Nacional de Lujan Phone: (54 323) 23171 Departamento de Ciencias Basicas FAX: (54 323) 25795 Cruce rutas 5 y 7 e-mail: rvgloss@criba.edu.ar Casilla de Correo 221 (6700) Lujan Republica Argentina ------------------------------------------------------------------------- From shuichi@postman.riken.go.jp Thu Nov 16 21:33:34 1995 Received: from postman.riken.go.jp for shuichi@postman.riken.go.jp by www.ccl.net (8.6.10/950822.1) id VAA02041; Thu, 16 Nov 1995 21:33:32 -0500 Received: from 134.160.38.41 ([134.160.38.41]) by postman.riken.go.jp (8.6.10+2.4W/3.3W-RIKEN) with SMTP id LAA26054 for ; Fri, 17 Nov 1995 11:33:28 +0900 Message-Id: <199511170233.LAA26054@postman.riken.go.jp> Date: Fri, 17 Nov 95 02:37:41 -0900 From: Osawa Shuichi Organization: The Institute of Physical and Chemical Research(RIKEN) X-Mailer: Mozilla 1.1N (Macintosh; I; 68K) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Effective core potential for Gd X-URL: http://www.ccl.net/ccl/welcome.html#3 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=iso-2022-jp Status: RO Dear Netters, I am looking for an ab initio effective core potentials(gaussian orbiral valence basis sets) for Gadolinium(Gd). Any hints would be greatly appreciated. Regards, Osawa Shuichi Applied Laser Chemistry Laboratory The Institute of Physical and Chemical Research(RIKEN)