From chemistry-request@server.ccl.net Sun Jan 30 23:57:11 2000 Received: from goshen.rutgers.edu (0@goshen.rutgers.edu [165.230.180.150]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA07409 for ; Sun, 30 Jan 2000 23:57:11 -0500 Received: from email.eden.rutgers.edu (arcpc28.rutgers.edu [128.6.83.38]) by goshen.rutgers.edu (8.8.8/8.8.8) with ESMTP id WAA11032 for ; Sun, 30 Jan 2000 22:52:44 -0500 (EST) Message-ID: <389506D4.4A8B8D82@email.eden.rutgers.edu> Date: Sun, 30 Jan 2000 22:51:48 -0500 From: jianquan Organization: Rutgers University X-Mailer: Mozilla 4.61 [en] (Win95; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: how to get pol_h Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, who know how to get the source code of pol_h? Thank you. jianquan From chemistry-request@server.ccl.net Mon Jan 31 00:36:30 2000 Received: from havana.ks.uiuc.edu (havana.ks.uiuc.edu [130.126.120.73]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA07688 for ; Mon, 31 Jan 2000 00:36:30 -0500 Received: from urbana.ks.uiuc.edu (urbana.ks.uiuc.edu [130.126.120.125]) by havana.ks.uiuc.edu (8.9.1/8.9.1) with ESMTP id WAA22066 for ; Sun, 30 Jan 2000 22:32:01 -0600 (CST) Received: from localhost (dorina@localhost) by urbana.ks.uiuc.edu (8.9.1b+Sun/8.9.1) with ESMTP id WAA13517 for ; Sun, 30 Jan 2000 22:32:00 -0600 (CST) X-Authentication-Warning: urbana.ks.uiuc.edu: dorina owned process doing -bs Date: Sun, 30 Jan 2000 22:32:00 -0600 (CST) From: Dorina Kosztin To: chemistry@ccl.net Subject: Mg and GTP parameters needed Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I would greatly appreciate if somebody can provide me with Charmm parameters for Mg ions and GDP/GTP. Also please let me know if there are any papers that used Mg ions or GDP/GTP in molecular dynamics simulations. Thank you, Dorina Kosztin --------------------------------------------------------- Theoretical Biophysics Group Email: dorina@ks.uiuc.edu Beckman Institute, UIUC Phone: (217) 244-8946 405 North Mathews Ave. Fax: (217) 244-6078 Urbana, IL 61801, USA http://www.ks.uiuc.edu/ --------------------------------------------------------- From chemistry-request@server.ccl.net Mon Jan 31 06:11:58 2000 Received: from anchor-post-34.mail.demon.net (anchor-post-34.mail.demon.net [194.217.242.92]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA09150 for ; Mon, 31 Jan 2000 06:11:56 -0500 Received: from chmqst.demon.co.uk ([158.152.83.101] helo=daisy) by anchor-post-34.mail.demon.net with esmtp (Exim 2.12 #1) id 12FDjx-0000AN-0Y for chemistry@www.ccl.net; Mon, 31 Jan 2000 10:07:26 +0000 From: "David Livingstone" Organization: ChemQuest To: chemistry@server.ccl.net Date: Mon, 31 Jan 2000 10:07:00 +0100 MIME-Version: 1.0 Content-type: text/enriched; charset=ISO-8859-1 Content-transfer-encoding: Quoted-printable Subject: CCL:QSAR Review Reply-to: davel@chmqst.demon.co.uk X-Confirm-Reading-To: davel@chmqst.demon.co.uk X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12a) Message-Id: 0100,0100,0100Hi Roberta, FF00,0000,0000> I would like a list of some good = reviews on QSAR. This would > include I see that you have had a pretty good response so far, Don Boyd ce= rtainly knows his review series ! I have dabbled in QSAR from time to time so, at= the risk of cluttering up the list, I thought I might let you know about s= ome of mine as it might give a different perspective. FF00,0000,0000> review articles and some relevant bo= oks. I am particularly > interested=3D20 in some of the details such as the choice of > descriptors, how to design a training set etc. In addition to the reviews I have written a book which is a practi= cal guide to the methods (including set design) so that might be some help. The book is: 0100,0100,0100century<= /param>"Data Analysis for Chemists: Application to QSAR and Chemical Produ= ct Design" Oxford University Press, 1995, ISBN 0 19 855728 0. Arialand some book chapters are:century "Quantitative Structure Activity Relationships" in "Similarity = Models in Chemistry, Biochemistry and Related Fields", T.M. Krygowski, J. Shorter and R. Zalews= ki (Eds), pp 557-627, Elsevier, Amsterdam, 1991. "Pattern Recognition Methods for use in Rational Drug Design" i= n "Molecular Design and Modeling: Concepts and Applications", J.J. Langone (Ed.), Vol. 203 of = Methods in Enzymology, Academic Press, 1991 pp 613-638. "Neural Networks - A Tool for Drug Design" with D.T. Manallack = in "Advanced Computer-Assisted techniques in Drug Discovery", volume 3 of "Methods and Principles in Medicinal Chemistry", H. van de Waterbeemd (Ed.), VCH, Weinh= eim, New York, 1994 pp 293-318. "Neural Networks in the Search for Similarity and Structure-Act= ivity" with D.W. Salt in "Molecular Similarity Tools for Drug Design", P.M. Dean (Ed.), Blackie = Academic and Professional, London, Glasgow, 1995 pp 187-214. "Electronic Structure Calculations in Quantitative Structure Pr= operty Relationships" with M.R. Saunders in Volume 1 of "Advances in Quantitative Structure Prop= erty Relationships", M. Charton (Ed.), JAI Press, Greenwich, London, 1996, pp 5= 3-79. =93Structure-Property Correlations in Molecular Design=94 in =93= Structure-Property Correlations in Drug Research=94, H. van de Waterbeemd (Ed.), R.G. Landes,= Austin, USA, 1996, pp 81-110. ArialA couple of very recent reviews are: Times New Roman=93Neural Networks in Drug Disco= very; Have they Lived up to Their Promise ?=94 D.T. Manallack and D.J. Livingstone, Eur. J. Med. Chem= ., 34, 195-208 (1999). =93The Characterization of Chemical Structures Using Molecular Properties.= A Survey=94 D.J. Livingstone, J. Chem. Inf. Comput. Sci., in press. ArialI hope this helps, happy reading ! David L. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Delamere House, 1 Royal Crescent, Sandown. Isle of Wight UK PO36 8LZ Phone & Fax: +44 (0)1983 401793 e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk ------------------------------------------------------------------ From chemistry-request@server.ccl.net Mon Jan 31 09:25:14 2000 Received: from mozart.si.ualg.pt (mozart.si.ualg.pt [193.136.224.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10817 for ; Mon, 31 Jan 2000 09:25:13 -0500 Received: from beethoven.si.ualg.pt (beethoven.si.ualg.pt [193.136.224.64]) by mozart.si.ualg.pt (8.9.1/8.9.1) with ESMTP id NAA32314; Mon, 31 Jan 2000 13:02:05 GMT Received: by beethoven.si.ualg.pt with Internet Mail Service (5.5.2232.9) id ; Mon, 31 Jan 2000 13:03:08 -0000 Message-ID: From: Joao Brandao To: jochen@uni-duesseldorf.de Cc: chemistry@ccl.net Subject: RE: bsse and second derivatives in G98 Date: Mon, 31 Jan 2000 13:03:05 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain I think it is a mathematical problem, not a physical one. Being the BSSE a correction done subtracting different energies and the force field a second derivative of the energy, it should be OK to subtract the different force fields to account for a force-field BSSE corrected. Instead of compute a BSSE corrected energy for each configuration and numerically compute the second derivatives of the potential energy surfaces, we can compute numerically the second derivatives for each term and BSSE correct those second derivatives. If the steps in the numeric procedure are the same the results should be the same. If we calculate analytically the derivatives, better. Joao Brandao --------------------------------------------------------------------- Quimica - UCEH Universidade do Algarve -Campus de Gambelas P-8000 FARO Portugal e-mail: jbrandao@ualg.pt Tel. 0351-89-800900 ext. 7453 Fax. 0351-89-819403 --------------------------------------------------------------------- After I sent this message, I notice the one from Artem Masunov that, I think, explains correctly the problem. Joao Brandao From chemistry-request@server.ccl.net Mon Jan 31 09:48:12 2000 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 JAA10955 for ; Mon, 31 Jan 2000 09:48:11 -0500 Received: [from zisgi.unizh.ch (zisgi.unizh.ch [130.60.19.17]) by rzusuntk.unizh.ch (8.8.5/SMI-5.34) with ESMTP id OAA16910 for ; Mon, 31 Jan 2000 14:43:38 +0100 (MET)] Date: Mon, 31 Jan 2000 14:43:51 +0100 From: "Dr. Peter Burger" To: CHEMISTRY@ccl.net Subject: B3LYP vs BP86 functionals for orgnometallics Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL netters, could perhaps someone point me towards a critical review/paper, in which _experimentally_ derived relative energies for organometallic isomers have been compared to results from B3LYP and BP86 DFT calculations? Somehow, the literatur seems to indicate that the B3LYP rel. energies are more accurate than those obtained with BP86 or BLYP functionals. But is this really justified? - in particular since B3LYP is "parametrized" for organic systems? What about results of groups that use exclusively pure DFT programs, e.g. DMOL or ADF? Are there studies less reliable (exaggerated) ???! Comments are also welcome. Regards, Peter -------------------------------- Peter Burger Anorg.-chem Institut Universitaet Zuerich From chemistry-request@server.ccl.net Mon Jan 31 05:34:56 2000 Received: from theo1.theochem.tu-muenchen.de (theo2.theochem.tu-muenchen.de [129.187.191.1]) by server.ccl.net (8.8.7/8.8.7) with SMTP id FAA09019 for ; Mon, 31 Jan 2000 05:34:56 -0500 Received: from theo3.theochem.tu-muenchen.de (theo3.theochem.tu-muenchen.de [129.187.157.6]) by theo1.theochem.tu-muenchen.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id KAA12164; Mon, 31 Jan 2000 10:30:25 +0100 Received: from theochem.tu-muenchen.de by theo3.theochem.tu-muenchen.de (SMI-8.6/SMI-SVR4) id KAA18040; Mon, 31 Jan 2000 10:31:20 +0100 Sender: matveev@theochem.tu-muenchen.de Message-ID: <38955617.8D2B52B8@theochem.tu-muenchen.de> Date: Mon, 31 Jan 2000 10:29:59 +0100 From: Alexei Matveev Organization: TUM X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.10 i586) X-Accept-Language: en, de, ru MIME-Version: 1.0 To: CCL CC: Alsheimer Walter , Krueger Sven Subject: Summary: MPI on dual linux boxes Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Requested summary of responses on a posted last week question on MPI+Linux clusters. Two distributions are used: LAMMPI and MPICH. The first seems to be more than a plain lib. MPICH is, however, better supported on a variety of platforms. Original message. Alexei Matveev wrote: > Dear CCL'ers, > > Does anybody have experience in > running (compiling) MPI programs > on Linux cluster of _DUAL_ boxes. > Is LAM/MPI distributed with SuSE 6.1 an appropriate > choice? Particularly for running two processes > on one box? Any other choices? > We would appreciate any comments on that matter. > > Thanks in anticipation, > Walter Alsheimer, Alexei Matveev David van der Spoel wrote: > > I am running MD simulations on 4 SMP PII/I machines, with LAM. I just > grabbed the lam source and compiled it (note to turn on usysv) > No problems due to LAM, but scaling depends on your application. > Sometimes > it is better to define manually which process runs where, to use the SMP > > capability. You can do thsi with a scheme file. > > Groeten, David. > ________________________________________________________________________ > > Dr. David van der Spoel Biomedical center, Dept. of Biochemistry > > s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden > e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel > phone: 46 18 471 4205 fax: 46 18 511 755 > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Henrick Alex Ninaber wrote: > There are at least two free version of MPI: LAMMPI and MPICH. Lammpi > runs > nice on a our 6 machines with each two processors (Linux/Redhat > combination). Lammpi has some additional stuff which will make the > communication easier (read faster) if the two processors are in the same > > machine. We have never tested this. The newest version you can download > from the lammpi site and should cleanly compile. Check out the remark > they > make on kernel versions, some have problems in scaling correctly. MPICH > probably has the same problem as it is a kernel issue. The rumour is > that > Lammpi is faster compared to MPICH. In return, MPICH is better supported > > on different platforms. This is something I heard a year ago, so perhaps > > those issues are resolved. Another thing which might be important is the > > support of MPI2.0 calls. Check out http://www.mpi-forum.org for the > documents on MPI2.0 and see if you want to use any of the additional > calls. Lammpi supports a number of them, I don't know about MPICH. > > Hope this helps, > > Alex "Dr. Peter Burger" wrote: > We use the mpich mpi distribution - I have played abit with LAM but > mpich > seems to be more complete and poring applications seems easier. > The new 1.2 version also supports SMP > > Peter ferrell@cpca.com wrote: > We've use both mpich and LAM. We use the Fujitsu FORTRAN compiler. > Compile times are kind of long, but performance is fine. We've used > both dual processors boxes, and clusters of dual processor boxes. > Haven't tried to use anything faster than 100 Mbit ethernet between > boxes yet. > > -robert Feyzi Inanc wrote: > Iowa State University has a 64 machine cluster (ALICE) made up of > Pentium Pro machines. As far as > I know, those machines are dual processor machines (If that is what you > mean by dual processor > boxes). MPICH is installed on that cluster and they also have PGI > Fortran90 available.. I did > try out Lahey Fujitsu Fortran on it for evaluation and it worked fine > and faster than PGF90. The > machines are interconnected through 100mbits/s fast ethernet cards. I > got very good scaling out of the > cluster but most of it comes from algorithm though. One thing I heard > from the ALICE people is that > they had some stability problems when both processors were put into > service. They preferred using > kernels utilizing only one processor out of the two processors on the > machines. > -- > Feyzi INANC > > Iowa State University, Center for Nondestructive Evaluation > Applied Sciences Complex II, 1915 Scholl Road, Ames IA 50011 > > Ph. (515) 294 9738 Fax. (515) 294 7771 > E-Mail. financ@cnde.iastate.edu > http://www.cnde.iastate.edu From chemistry-request@server.ccl.net Mon Jan 31 09:25:10 2000 Received: from mozart.si.ualg.pt (mozart.si.ualg.pt [193.136.224.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10811 for ; Mon, 31 Jan 2000 09:25:09 -0500 Received: from beethoven.si.ualg.pt (beethoven.si.ualg.pt [193.136.224.64]) by mozart.si.ualg.pt (8.9.1/8.9.1) with ESMTP id MAA33306; Mon, 31 Jan 2000 12:59:56 GMT Received: by beethoven.si.ualg.pt with Internet Mail Service (5.5.2232.9) id ; Mon, 31 Jan 2000 13:00:58 -0000 Message-ID: From: Joao Brandao To: jochen@uni-duesseldorf.de Cc: chemistry@ccl.net Date: Mon, 31 Jan 2000 13:00:56 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain I think it is a mathematical problem, not a physical one. Being the BSSE a correction done subtracting different energies and the force field a second derivative of the energy, it should be OK to subtract the different force fields to account for a force-field BSSE corrected. Instead of compute a BSSE corrected energy for each configuration and numerically compute the second derivatives of the potential energy surfaces, we can compute numerically the second derivatives for each term and BSSE correct those second derivatives. If the steps in the numeric procedure are the same the results should be the same. If we calculate analytically the derivatives, better. Joao Brandao --------------------------------------------------------------------- Quimica - UCEH Universidade do Algarve -Campus de Gambelas P-8000 FARO Portugal e-mail: jbrandao@ualg.pt Tel. 0351-89-800900 ext. 7453 Fax. 0351-89-819403 --------------------------------------------------------------------- After I sent this message, I notice the one from Artem Masunov that, I think, explains correctly the problem. Joao Brandao From chemistry-request@server.ccl.net Mon Jan 31 14:50:23 2000 Received: from deimos.cber.nih.gov (deimos.cber.nih.gov [128.231.52.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA12673 for ; Mon, 31 Jan 2000 14:50:23 -0500 Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA013963752; Mon, 31 Jan 2000 13:35:52 -0500 Date: Mon, 31 Jan 2000 13:35:52 -0500 (EST) From: Rick Venable To: Dorina Kosztin Cc: chemistry@ccl.net Subject: Re: CCL:Mg and GTP parameters needed In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sun, 30 Jan 2000, Dorina Kosztin wrote: > I would greatly appreciate if somebody can provide me with Charmm > parameters for Mg ions and GDP/GTP. Also please let me know if there are > any papers that used Mg ions or GDP/GTP in molecular dynamics > simulations. You can find recent CHARMM parameters at the URL http://www.pharmacy.umaryland.edu/~alex/research.html The CHARMM27 parameters include MG++ -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or Rick_Venable@nih.gov | \ / |=| position of the FDA; for that, http://www.erols.com/rvenable \/ |=| see http://www.fda.gov ) From chemistry-request@server.ccl.net Mon Jan 31 12:32:52 2000 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA12163 for ; Mon, 31 Jan 2000 12:31:33 -0500 Received: from qogolem (qogolem.usc.es [193.144.74.235]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id RAA18314 for ; Mon, 31 Jan 2000 17:26:52 +0100 (MET) From: "Armando Navarro" To: Subject: A question on DFT Date: Mon, 31 Jan 2000 17:20:22 +0100 Message-ID: <01bf6c07$1300e5a0$eb4a90c1@qogolem.usc.es> Dear members: I have a doubt about the Kohn-Sham implementation of DFT theory. Provide we would have the "true" functional, we can in principle = determine the "true" electronic density. But, it could be always = represented as a single determinant of Kohn-Sham molecular orbitals? Thanks in Advance Armando Navarro, Ph-D student Facultade de quimica Departamento de quimica Organica Universidade de Santiago de Compostela e-mail:qoajnv@usc.es From chemistry-request@server.ccl.net Mon Jan 31 13:40:56 2000 Received: from apollo.syrres.com (apollo.syrres.com [204.168.121.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA12404 for ; Mon, 31 Jan 2000 13:40:56 -0500 Received: from pc-howardp ([204.168.121.208]) by apollo.syrres.com (Netscape Messaging Server 3.62) with SMTP id 304; Mon, 31 Jan 2000 12:29:36 -0500 Message-Id: <3.0.32.20000131123301.0104e6e4@apollo.syrres.com> Date: Mon, 31 Jan 2000 12:33:02 -0500 To: chemistry@server.ccl.net From: "Phil Howard" Subject: Re: CCL:QSAR Review > would like a list of > some good reviews on QSAR. This would > > include > > review articles and some relevant books. I am particularly > > interested in some of the details such as the choice of > > descriptors, how to design a training set etc. > > Roberta If you are interested in physical property and environmental fate (e.g., biodegradability, atmospheric oxidation) QSARs, a good review is P.H. Howard and W.M. Meylan. Prediction of Physical Properties, Transport, and Degradation for Environmental Fate and Exposure Assessments. pp 185-205. In: Quantitative Structure-Activity Relationships in Environmental Sciences - VII, Proc.QSAR96. Ed. F. Chen and G. Schuurmann. SETAC Press, Pensacola, FL. 1997. Phil Philip H. Howard, Ph.D. Phone: 315-452-8417 Director Fax: 315-452-8440 Environmental Science Center Email: howardp@syrres.com Syracuse Research Corporation Website http://esc.syrres.com/ 6225 Running Ridge Rd. North Syracuse, NY 13212 From chemistry-request@server.ccl.net Mon Jan 31 17:31:37 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA13525 for ; Mon, 31 Jan 2000 17:31:37 -0500 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id QAA23131; Mon, 31 Jan 2000 16:26:48 -0500 (EST) Date: Mon, 31 Jan 2000 16:26:48 -0500 (EST) From: Jan Labanowski To: Armando Navarro cc: Jan Labanowski , CHEMISTRY@ccl.net Subject: Re: CCL:A question on DFT In-Reply-To: <01bf6c07$1300e5a0$eb4a90c1@qogolem.usc.es> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 31 Jan 2000, Armando Navarro wrote: > > Dear members: > I have a doubt about the Kohn-Sham implementation of DFT theory. > Provide we would have the "true" functional, we can in principle = > determine the "true" electronic density. But, it could be always = > represented as a single determinant of Kohn-Sham molecular orbitals? > Thanks in Advance > Armando Navarro, Ph-D student > Facultade de quimica > Departamento de quimica Organica > Universidade de Santiago de Compostela > > e-mail:qoajnv@usc.es At the same time, you do not have to do restricted calculations. You can do unrestricted UKS calculations even for singlets (why not?...). The result may be spin contaminated (from autopsy, it usually is when you have a multiconfigurational beast like a polyradical -- you have to remember that you cannot start SCF with the same alpha and beta charge densities, coefficients, etc., since there would be nothing in the SCF method to kick you out from the local solution: F(alpha) = F(beta)). The contaminated spin state is by definition a combination or pure parent and higher spin states (all of them may be formally multideterminant). Hence, the "pure" DFT function (state) derived from the unrestricted calculations need not be a single determinant but can be a multideterminant. While we do not necessarily know what is the form of these functions (states) (though there is a way to find out, since formally the highest possible multiplet is when all electrons are unpaired, which will be a single determinant, and we can back substitute), we can guess that they are multideterminant. Hence, the pure spin parent function will be most likely also a combination of determinants. And, while we are doing a single determinant DFT, and do not count twice the correlation by introducing MCSCF, we actually work on the multiconfigurational states. And by the way, purists will tell you that KS orbitals are not MOs... (I am joking here, I will not get involved in religious wars... I just do not have the ammo... I am not a DFT guru, but it is a damn interesting problem. I wish I knew this stuff better...). Jan jkl@ccl.net Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/ From chemistry-request@server.ccl.net Mon Jan 31 18:35:17 2000 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.64.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id SAA13858 for ; Mon, 31 Jan 2000 18:35:16 -0500 From: Christoph.van.Wuellen@ruhr-uni-bochum.de Received: (qmail 4809 invoked from network); 31 Jan 2000 22:30:45 -0000 Received: from sgi249.rz.ruhr-uni-bochum.de (134.147.64.2) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 31 Jan 2000 22:30:45 -0000 Received: (qmail 15178 invoked by uid 10283); 31 Jan 2000 22:30:22 -0000 Message-ID: <20000131223022.15177.qmail@sgi249.rz.ruhr-uni-bochum.de> Subject: Re: CCL:A question on DFT To: qoajnv@usc.es (Armando Navarro) Date: Mon, 31 Jan 100 23:30:22 +0100 (MET) Cc: chemistry@ccl.net In-Reply-To: <01bf6c07$1300e5a0$eb4a90c1@qogolem.usc.es> from "Armando Navarro" at Jan 31, 0 05:20:22 pm X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Yes, any density can be represented as a single slater determinant (this is actually very easy to be seen) -- however you need a complete one-particle basis set to represent the orbitals. The thing to keep in mind is that in general there is no single slater determinant BUILT FROM ORBITALS EXPANDED IN A GIVEN BASIS SET, which represents the density of, say, the full-CI wavefunction in the same basis set. ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------