From chemistry-request@www.ccl.net Fri Sep 4 02:32:32 1998 Received: from hera.wku.edu (root@hera.wku.edu [161.6.20.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id CAA06618 Fri, 4 Sep 1998 02:32:32 -0400 (EDT) Received: from adler by hera.wku.edu with local (Exim 1.82 #1) id 0zEpQ8-0004VU-00; Fri, 4 Sep 1998 01:32:32 -0500 From: Allen Adler To: chemistry@www.ccl.net Subject: Aufbau irregularities (revised) Message-Id: Date: Fri, 4 Sep 1998 01:32:32 -0500 For reasons that have been abundantly pointed out to me, the isotope effect can't make the changes I was asking for. On the other hand, with positronium, one gets spectral lines that are exactly half those of the hydrogen atom. In effect, this is accomplished by reducing the mass of the nucleus to that of an electron. Therefore, suppose that we could make exotic atoms whose nuclei are perhaps based on other elementary particles, e.g. muons and/or positrons. Maybe they would be very short lived, but it might still make sense to talk about their electronic structure. In such an atom, we could make the nuclear mass much closer to that of the electrons. Since this leaves the realm of experiment, at least for the present, it becomes a question to be settled by ab initio computations: by making the nuclear mass sufficiently small, but preserving the nuclear charge, can we get the "irregularities" in the Aufbau process to disappear. Allan Adler adler@hera.wku.edu From chemistry-request@www.ccl.net Fri Sep 4 03:45:44 1998 Received: from Sun.Farlep.Net (Sun.Farlep.Net [195.145.102.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA06936 Fri, 4 Sep 1998 03:45:40 -0400 (EDT) Organization: Farlep-Internet Received: from farlep.net (L102.Farlep.Net [195.145.102.102]) by Sun.Farlep.Net (8.9.0/8.9.0/Farlep-Mail-2.0) with ESMTP id KAA01990; Fri, 4 Sep 1998 10:45:26 +0300 (EEST) Message-ID: <35EF94EC.3EDCDC49@farlep.net> Date: Fri, 04 Sep 1998 10:21:16 +0300 From: Alexander Herega X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: RE: CCL:Diffusion within irregular pores Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 8bit Dear Xiangyun GUO: I worked by the Monte Carloš method. I simulated fractal objects & studiedš their physical & topological properties. What are your questions? Alexander Herega e - mail: herega@farlep.net From chemistry-request@www.ccl.net Fri Sep 4 04:53:30 1998 Received: from palladium.enscm.fr (palladium.enscm.fr [193.52.207.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA07084 Fri, 4 Sep 1998 04:53:28 -0400 (EDT) Received: from localhost (alexei@localhost) by palladium.enscm.fr (8.8.7/8.8.7) with SMTP id KAA19643; Fri, 4 Sep 1998 10:47:35 +0200 (MDT) Date: Fri, 4 Sep 1998 10:47:35 +0200 (MDT) From: Arbouznikov Alexei X-Sender: alexei@palladium To: CHEMISTRY@www.ccl.net Subject: CCL: Summary: numerical solution of Schroedinger equation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by www.ccl.net id EAA07085 Dear CCL'ers, On July 30, I have sent to CCL the following request: -------------------------------------------------------------------------- I would be very much obliged to anybody who could give me any references on the following subject: (1) numerical solution of Schroedinger equation for the simplest two-electron systems (i.e., Helium atom or H2 molecule) - I believe, it's impossible that such kind of work has never been done; (2) any available software for solving numerically the partial differential equations with singularities. -------------------------------------------------------------------------- I am grateful to everybody who has responded. Below there are these responces (responce No.1 contains also my additional question and answer) Alexei Dr. Alexei Arbouznikov Ecole Nationale Superieure de Chimie, Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique, UMR 5618 CNRS-ENSCM - Prof. F.Fajula, 8, rue de l'Ecole Normale 34296 Montpellier, Cedex 5 FRANCE Telephone: (33) 4-67-14-72-68 Fax: (33) 4-67-14-43-49 E-mail: alexei@palladium.enscm.fr ********* RESPONCES ********* 1. *********************************************************************** Date: Thu, 30 Jul 1998 11:12:04 +0300 (GFT Daylight Time) From: Leif Laaksonen Alexei, Pekka Pyykkö, Dage Sundolm and I worked on the numerical solutions for the Schrödinger and Dirac equations for diatomic molecules during the 80's. The numerical program for the Schrödinger equation is avalailable at: http://laaksonen.csc.fi/num2d.html For some references to our work please have a look at: http://laaksonen.csc.fi/publications.html Regards, -leif laaksonen ------------------------------------------------------------------- Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- On Mon, 3 Aug 1998, Arbouznikov Alexei wrote: > > Dear Leif, > > Since you have dealt with numerical solutions of Schroedinger > equation, probably you could know, whether there was any progress in > finding a solution for the simplest 2-electron system: He atom? I mean, > anything better than well-known work by Hylleraas (1929, 1930 and later), > James & Coolidge (1930's), Kinoshita (1957-59), Pekeris (1958), and so on. > Up to now, I failed to find anything more fresh concerning the attempts to > solve (analytically or numerically) the Schroedinger equation for He atom. > > Thank you in advance, > > Best regards, > > Alexei > > Date: Mon, 3 Aug 1998 19:33:59 +0300 (EET DST) From: Leif Laaksonen Alexei, I haven't done anything in the field for the last decade but I remember some Polish people Kolos et al. and Monkhurst in US did some work. Regards, -leif laaksonen 2. *********************************************************************** Date: Thu, 30 Jul 1998 16:25:44 EST From: reissner@papa.uncp.edu To: ALEXEI@PALLADIUM.ENSCM.FR Cc: reissner@papa.uncp.edu Subject: Re: CCL: numerical solution of Schrodinger equation Hi Alexei Koonin and Meredith in their book _Computational Physics (Fortan Edition)__ (Addison-Wesley, 1990) go into such programs, at the Hartree-Fock level, providing Fortran source code and references. I've been making dilatory efforts the week or so since I found the book to get that code in electronic medium. Not sucessfully-- book out of print, ftp sites no longer accomodating anonymous login, that sort of thing. A pity-- it's a good work in several ways. Perhaps CCL will converge on the source code, and it may dwell in CCL's most exellent repository. John John E. Reissner The University of North Carolina at Pembroke Department of Chemistry and Physics post: PO Box 1510 hand: 1 University Dr., Pembroke, NC 28372-1510 USA reissner@papa.uncp.edu http://www.uncp.edu/home/reissner vox: (910)521-6425 fax: (910)521-6649 3. *********************************************************************** Date: Thu, 27 Aug 1998 18:39:32 +0000 From: Jacek Kobus Dear Dr. Arbouznikov, please have a look at the web page http://laaksonen.csc.fi/Num2d.html. Maybe a numerical program for solving Hartree-Fock equations for diatomic molecules be of interest to you. Comp.Phys.Comun. 98 (1996) 346-358 containes the paper describing the program. Best regards, Jacek Kobus Instytut Fizyki, Uniwersytet Mikolaja Kopernika ul.Grudziadzka 5/7, 87-100 Torun tel: +48 56 21065, 22487, 24436, 24608, 27476; fax: +48 56 25397 jkob@phys.uni.torun.pl, http://www.phys.uni.torun.pl/~jkob/ -------------------------------------------------------------------------- From chemistry-request@www.ccl.net Fri Sep 4 05:02:19 1998 Received: from palladium.enscm.fr (palladium.enscm.fr [193.52.207.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA07131 Fri, 4 Sep 1998 05:02:15 -0400 (EDT) Received: from localhost (alexei@localhost) by palladium.enscm.fr (8.8.7/8.8.7) with SMTP id KAA19649 for ; Fri, 4 Sep 1998 10:56:24 +0200 (MDT) Date: Fri, 4 Sep 1998 10:56:24 +0200 (MDT) From: Arbouznikov Alexei X-Sender: alexei@palladium To: CHEMISTRY@www.ccl.net Subject: CCL: (1) Morse potential and (2) hindered rotations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, Could anybody hint me (or give some reference) concerning the energy levels for uni-dimensional motion in the Morse potential? (I read that this problem has been solved exactly, but may be I confused something and this is not the case). What I need in exactly is the partition function for the vibrational motion just in this Morse potential. Secondly, I also heard (but not found anywhere) that there is an exact expression of the partition function for the hindered internal rotations. Does anybody know, where one could find it? Best regards, Alexei Dr. Alexei Arbouznikov Ecole Nationale Superieure de Chimie, Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique, UMR 5618 CNRS-ENSCM - Prof. F.Fajula, 8, rue de l'Ecole Normale 34296 Montpellier, Cedex 5 FRANCE Telephone: (33) 4-67-14-72-68 Fax: (33) 4-67-14-43-49 E-mail: alexei@palladium.enscm.fr From chemistry-request@www.ccl.net Fri Sep 4 05:33:03 1998 Received: from anne.chemie.unibas.ch (anne.chemie.unibas.ch [131.152.112.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id FAA07344 Fri, 4 Sep 1998 05:33:02 -0400 (EDT) From: barbosa@anne.chemie.unibas.ch Received: by anne.chemie.unibas.ch (AIX 3.2/UCB 5.64/4.03) id AA04766; Fri, 4 Sep 1998 11:32:13 +0200 Message-Id: <9809040932.AA04766@anne.chemie.unibas.ch> Subject: summary: uhf and biradicals 2 To: chemistry@www.ccl.net Date: Fri, 4 Sep 1998 11:32:12 +0200 (DFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCL, After sending a first summary on my question about uhf and biradicals, I received new answers. Therefore I post a second summary of this answers. Frederique ______________________________________________________________________ My question: Dear CCL, I am looking for some references on calculations with unrestricted hartree fock method on singlet biradicals in the ground state. Thanks in advance Frederique ______________________________________________________________________ From chemistry-request@www.ccl.net Fri Sep 4 08:27:07 1998 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA08124 Fri, 4 Sep 1998 08:27:06 -0400 (EDT) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.0) with ESMTP id OAA29950 for ; Fri, 4 Sep 1998 14:26:55 +0200 (MET DST) Received: from styx.bruyeres.cea.fr (styx-e76.bruyeres.cea.fr [132.165.76.3]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.0) with SMTP id OAA13500 for ; Fri, 4 Sep 1998 14:25:49 +0200 (MET DST) Received: by styx.bruyeres.cea.fr (CEANET-1.1+) id AA09842; Fri, 4 Sep 1998 14:26:50 +0200 Received: from indre.ripault.cea.fr(132.165.32.1) by styx via smap id sma009818; Fri Sep 4 14:26:33 1998 Received: from ripault.cea.fr (brenne.ripault.cea.fr [132.165.32.8]) by ripault.cea.fr. (8.8.7/8.7.3) with ESMTP id OAA23257 for ; Fri, 4 Sep 1998 14:24:51 +0200 Received: from brenne.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.5/8.8.5) with SMTP id OAA08720 for ; Fri, 4 Sep 1998 14:24:59 +0200 Sender: mathieu@ripault.cea.fr Message-Id: <35EFDC19.1A1C9512@ripault.cea.fr> Date: Fri, 04 Sep 1998 14:24:57 +0200 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.30 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: [Fwd: CCL:SPARTAN'S pBP DFT] Content-Type: multipart/mixed; boundary="------------43FE50FB35B06BBF7E9F06D9" This is a multi-part message in MIME format. --------------43FE50FB35B06BBF7E9F06D9 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I have a question related to the size dependence of intermolecular electrostatic energy in molecular crystals. If the crystal contains a single kind of molecule, then I guess the coulombic interaction of a given molecule M' with all the others M' should increase when larger molecules are considered, because assuming a point charge model, their are more intermolecular atomic pairs K-K' contribution to this coulombic interaction involving M.... however I cannot get sure of it as there are both negative and positive contributions ? Has anybody got any insight into the dependence of this electrostatic interaction energy of a molecule M with others molecules M' of the material on the molecular size ? Thank you -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 --------------43FE50FB35B06BBF7E9F06D9 Content-Type: message/rfc822 Content-Disposition: inline Return-Path: chemistry-request@www.ccl.net Received: from cerbere.limeil.cea.fr (cerbere-e77.bruyeres.cea.fr [132.165.77.3]) by ripault.cea.fr. (8.8.7/8.7.3) with SMTP id GAA17735; Mon, 31 Aug 1998 06:14:19 +0200 Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA23320; Mon, 31 Aug 1998 06:15:58 +0200 Errors-To: ccl@ccl.net Received: from muguet.saclay.cea.fr(132.166.192.6) by cerbere via smap id sma023318; Mon Aug 31 06:15:35 1998 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by muguet.saclay.cea.fr (8.8.8/CEAnet-relay-4.1.1) with ESMTP id GAA19764 ; Mon, 31 Aug 1998 06:14:34 +0200 (MET DST) Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.0) with ESMTP id GAA16733; Mon, 31 Aug 1998 06:15:34 +0200 (MET DST) Received: (from ccl@localhost) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) id AAA24460 Mon, 31 Aug 1998 00:02:00 -0400 (EDT) X-Authentication-Warning: www.ccl.net: ccl set sender to chemistry-request@www.ccl.net using -f Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA19780 Sat, 29 Aug 1998 12:17:04 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA08476 for chemistry@www.ccl.net; Sat, 29 Aug 1998 12:16:53 -0400 (EDT) Date: Sat, 29 Aug 1998 12:16:53 -0400 (EDT) From: "E. Lewars" Message-Id: <199808291616.MAA08476@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: CCL:SPARTAN'S pBP DFT Sender: chemistry-request@www.ccl.net Errors-To: ccl@ccl.net Precedence: bulk MIME-Version: 1.0 Sat,1998 Aug 29 Hello, Alan Shusterman asked about refs for Spartan's pBP method. I have a little info' on this from Wavefunction. >From: IN%"Alan.Shusterman@directory.Reed.EDU" 28 August 1998 >To: IN%"sparlist@wavefun.com" >Subj: SPARTAN: pBP86 reference >In early July I asked whether anyone has a reference to the "pBP" = >method. I still don't have an exact reference, but I may have come = >closer... > >Wavefunction recently sent me some papers concerning DFT methods, = >including one that describes the "use" (but not the implementation) = >of the pBP86 method. This reference is F. Liangyou and T. Ziegler, = >J Chem Phys, 94(9), 6057-6063 (1991). > >The most interesting paragraph is found on the first page of the = >article, which states: > >"Up to date, most nonlocal calculations have been based on a = >perturbative approach in which the gradient terms are evaluated = >from a density generated by local self-consistent (SCF) = >calculations." > >Unfortunately, no references are given. Later on, under the section = >"VI. Bond Lengths" It is stated that: > >"Becke has used the perturbative nonlocal (NL-P) approach (6b) to = >calculate bond distances for several homonuclear diatomics." > >Ref 6b is A.D. Becke, ACS Symposium Series 1989, Number 394 (ACS, = >Washington DC 1989) > >I don't have this monograph, however, so I can't verify whether the = >cited article describes the "pBP" approach or not. This is as close = >as I have come to tracking this issue down. If anyone does have = >this article, I'd be grateful for a copy. > >Alan > >----------------- >Alan Shusterman >Department of Chemistry >Reed College >Portland, OR >www.reed.edu/~alan =============== ============= From Wayne Huang of Wavefunction: 1998 Aug Spartans pBP method is closest to (of the Gaussian-type methods) B88-P86 (non-hybrid) functional combination. Use of post-SCF gradient corrections has been incorporated in several DFT programs (e.g. ADF, DGauss, DMol). Was typical before Gaussian implemented a hybrid method in 1992. See book on Spartan's DFT by Hehre and Lou. The DN* should be close to 6-311+G* and DN** to 6-311++G**. We do not have scaling factors [for freqs, ZPE]. However, pBP underestimates vib. freqs by a few percent (hardly beyond 5%). For heavier atoms, especially metals, with freqs < 500 cm-1, might underestimate by 5-10%. [I have some scaling factors huang@wavefun.com I worked out myself--EL] =========================== E. Lewars ========================== ========================== --- Administrivia: This message is automatically appended by the mail exploder: 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 --- --------------43FE50FB35B06BBF7E9F06D9-- From chemistry-request@www.ccl.net Fri Sep 4 09:09:04 1998 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 JAA08363 Fri, 4 Sep 1998 09:09:04 -0400 (EDT) Received: from lipid.biocomp.unibo.it (ivan@lipid.biocomp.unibo.it [137.204.193.11]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id JAA24331 for ; Fri, 4 Sep 1998 09:09:01 -0400 (EDT) Received: from localhost (ivan@localhost) by lipid.biocomp.unibo.it (8.8.7/8.8.7) with SMTP id PAA03186; Fri, 4 Sep 1998 15:16:52 +0200 Date: Fri, 4 Sep 1998 15:16:52 +0200 (CEST) From: Ivan Rossi To: chemistry@ccl.net Subject: Re: CCL:Gaussian 98 on Intel/Linux Platform In-Reply-To: <9809021931.AA24784@ouchem.chem.oakland.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 2 Sep 1998, Brent H. Besler wrote: > > I noticed that Gaussian 98 is now using the Portland Group Fortan > compiler rather than f2c/gcc. When I did some tests, I was getting > about a 30% speed increase over f2c/gcc when testing with a program I cannot say for G98, but when I compiled G94 using PGI, i got 25% speedup on average, so 30% for g98 looks reasonable to me. I wonder what can be gained using the PentiumPro-optimized BLAS that you can get from Los Alamos. Ivan -- Dr. Ivan Rossi - CIRB Biocomputing Unit e-mail: ivan@lipid.biocomp.unibo.it WWW: http://www.biocomp.unibo.it/ivan From chemistry-request@www.ccl.net Fri Sep 4 11:29:21 1998 Received: from unet.univie.ac.at (unet.univie.ac.at [131.130.230.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA09224 Fri, 4 Sep 1998 11:29:20 -0400 (EDT) Received: (from a9004590@localhost) by unet.univie.ac.at (8.8.7/8.8.7) id RAA148660; Fri, 4 Sep 1998 17:29:20 +0200 Date: Fri, 4 Sep 1998 17:29:20 +0200 (MSZ) From: Alexander Klinsky To: chemistry@www.ccl.net Subject: QCNT - New Mailing List Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleaques ! QCNT - Quantum Chemistry on Windows NT - Is the name of a new mailing list opended today for everyone who is interested in compuational chemistry, molecular modeling, molecular visualisation etc. and uses or considers to use Microsoft Windows NT on Intel or Alpha processors. This list is meant as a tool for sharing information covering the complete spectrum of NT as a powerful alternative to traditional Unix workstations like * Optimising NT for performance ( e.g OpenGL graphic cards, SCSI versus EIDE, RAID5 controllers etc. ) * Porting from Unix ( OpenNT, MKS, GnuWin32) * Software available for this platfrom ( G98W, PC-GAMESS...) * Building and operating clusters with NT ( HPVM, PVM, MPI ) * Development tools ( GnuWin32, Digital Visual Fortran,...) * Unix/NT connectivity ( X-Window servers, NFS, etc.) and asking/solving problems when doing scientific work with this rather new platform. I would appreciate your subscription to this mailing list under http://www.onelist.com/subscribe.cgi/qcnt The archives of the messages posted are available at http://www.onelist.com/archives.cgi/qcnt Kind regards Alexander Klinsky ---------------------------------------------------- - Department of applied theoretical biochemistry - - Insitute of theoretical and radiation chemistry - - University of Vienna - - Austria - ---------------------------------------------------- From chemistry-request@www.ccl.net Fri Sep 4 12:32:11 1998 Received: from aitana.cpd.ua.es (aitana.cpd.ua.es [193.145.233.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA09584 Fri, 4 Sep 1998 12:32:07 -0400 (EDT) Received: from fisic1.ua.es (fisic1.ua.es [193.145.230.65]) by aitana.cpd.ua.es (AIX4.2/UCB 8.7/8.7) with SMTP id SAA35906 for ; Fri, 4 Sep 1998 18:25:40 +0200 (METDST) Received: from localhost by fisic1.ua.es; (5.65/1.1.8.2/18Oct95-0850PM) id AA03032; Fri, 4 Sep 1998 18:28:26 +0200 Sender: juancar@fisic1.ua.es Message-Id: <35F0152A.2F1C@fisic1.ua.es> Date: Fri, 04 Sep 1998 18:28:26 +0200 From: Juan Carlos Sancho X-Mailer: Mozilla 3.04Gold (X11; I; OSF1 V3.2 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Re:CCL:CCL:Multideterminantal DFT Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit In DFT the electron density is the key function because the HK theorem establishes that the ground state exact energy is provided through an universal functional. KS theory makes practicable DFT affording its calculation using a single Slater determinant subject to the condition of providing the exact density. Posteriorly the need to include the on-top pair density has always appeared in situations when quasi-degenerations are present. In these cases the density functional deficiencies have been solved using this on-top density constructed from a minimal number of Slater determinant neccesary to take into account this degeneracy. As a possible solution it has been proposed years ago, to write the density as a sum of terms with a non-integer occupation number associated with the KS orbitals. A funtional like this was used for the first time in DFT by Lie and Clementi (1974). If we select, for the Ks partition of the energy, an exchange potential similar to the HF one, we have an unique way of defining the remaining term (correlation potential) and most of the published correlation potentials have been obtained using the above definition of the exchange potential. We can look for correlation functionals depending of the polarization concept (Perdew 86) or not (Lee-Yang-Parr) but, in all cases, the potential energy curves are not reproduced although the correct dissociation limit is reached in an unrestricted KS calculation. And, why this potentials provide good results whenever the wavefunction is well approximated by just one Slater determinant?. I think that, when the exact energy requires a many-determinant wavefunction, a partition of the energy must be made with the many-determinant contribution completely included into the exchange-correlation term. The DFT potentials published so far have not been obtained considering this depedence. Certainly the deficiency appears in significative systems. For instance, in the PEC of fluorine molecule we can see how UKS does not provide the shape of the curve at intermediate distance. If we use a two-determinant wavefunction (GVB with perfect pairing) and evaluating later the correlation energy by means of the Colle-Salvetti functional, using the GVB two-body density matrix previously obtained, we recover the shape of the curve and the results improves greatly the UKS one !. What comes out from this analysis ?, How we can recognize the non-local corrections needed for the functionals ?, Dynamical vs. non-dynamical correlation ? ... It would be a great pleasure to find answers to this questions between all, mixing experiences and opinions. Thanks, ---------------------------------------------------------------------- J.C. Sancho-Garcia Dpto. Quimica-Fisica Universidad de Alicante Apartado 99, 03080 Alicante SPAIN juancar@fisic1.ua.es ---------------------------------------------------------------------- From chemistry-request@www.ccl.net Fri Sep 4 13:49:19 1998 Received: from blubber.chemie.uni-hamburg.de (blubber.chemie.uni-hamburg.de [134.100.212.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA10014 Fri, 4 Sep 1998 13:49:17 -0400 (EDT) Received: by blubber.chemie.uni-hamburg.de (AIX 4.1/UCB 5.64/4.03) id AA20002; Fri, 4 Sep 1998 19:37:04 +0200 Date: Fri, 4 Sep 1998 19:37:00 +0200 (DFT) From: Timm Lankau To: chemistry@www.ccl.net Subject: Re: CCL:G:G94 cube file to gnuplot (3D data) In-Reply-To: <3.0.5.16.19980805193254.1e17f8d0@pop.overnet.com.ar> Message-Id: Mime-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="-2040212471-2078917053-904930620=:15092" This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. Send mail to mime@docserver.cac.washington.edu for more info. ---2040212471-2078917053-904930620=:15092 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Doctor Glossman, here're the replys. I am sorry for the delay. Best wishes Timm Lankau ========================================================================== Timm Lankau phone (+)40 4123 3686 Institut fuer Physikalische Chemie fax (+)40 4123 3452 Universitaet Hamburg e-mail lankau@chemie.uni-hamburg.de Bundesstr. 45 20146 Hamburg Germany On Wed, 5 Aug 1998, Dr. M. Daniel Glossman wrote: > > Hello!!! > > Will you share the answers you receive? > > Thanks in advance > > > Daniel Glossman > > glossman@overnet.com.ar > > > > At 19:13 5/08/98 +0200, you wrote: > >Hello, > > > >I am looking for a simple program / shell script, which converts density > >data from a G94 cube file to a data file suitable for gnuplot to generate > >a 3D surface plotable with 'splot'. > >Thank you very much. > > > >Timm > > > >========================================================================== > > > >Timm Lankau phone (+)40 4123 3686 > >Institut fuer Physikalische Chemie fax (+)40 4123 3452 > >Universitaet Hamburg e-mail lankau@chemie.uni-hamburg.de > >Bundesstr. 45 > >20146 Hamburg > >Germany > > > > > >-------This is added Automatically by the Software-------- > >-- Original Sender Envelope Address: lankau@blubber.chemie.uni-hamburg.de > >-- Original Sender From: Address: lankau@blubber.chemie.uni-hamburg.de > >CHEMISTRY@www.ccl.net: Everybody | 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BRYANT AND D.W. TEDDER, ORGANIZERS 217TH ACS NATIONAL MEETING ANAHEIM, CALIFORNIA MARCH 21-25, 1999 Papers and presentations are invited that describe advances in modelling to solve significant problems in science and engineering. Contributors may focus on aspects ranging from fundamental research to new applications in science and industry. Examples of specific applications include molecular modelling to estimate chemical engineering data, chemical process simulation, modelling thermodynamic behavior, neural network and artificial intelligence applications, the solution of highly complex or multidimensional problems using parallel computing, on-line computerized robotics applications, and graphical interface systems facilitating statistical analysis and evaluation. Review articles are also appropriate. Contributors should provide camera-ready copy of a one paragraph abstract in standard ACS format no later than October 15, 1998. (See instructions below.) Five draft copies of full manuscripts for peer review should be submitted two weks before the symposium, but cannot be accepted for review later than 30 days after the symposium. An independent peer review of all full manuscripts will be coordinated by the symposium coordinators to meet I&EC standards. One or more books will be published from the full manuscripts after editing and review. SEND ABSTRACTS BY OCTOBER 15, 1998 TO: Dr. D.W. Tedder School of Chemical Engineering 778 Atlantic Drive Georgia Institute of Technology Atlanta, GA 30332-0100 USA Abstracts (camera-ready copy, one paragraph, 150 words or less) should be submitted on the standard ACS abstract form or plain white paper. See http://www.acs.org/meetings/abstract/abinfo.html for further details. Contributors will be notified of acceptance within 30 days of the deadline. The organizers look forward to seeing you in Anaheim. Dan Tedder School of Chemical Engineering Georgia Institute of Technology 778 Atlantic Drive Atlanta, GA 30332-0100 USA E-Mail: daniel.tedder@che.gatech.edu Fax: 404-894-2866 Phone: 404-894-2856 From chemistry-request@www.ccl.net Fri Sep 4 16:26:43 1998 Received: from bdh8.na.pg.com (bdh8.na.pg.com [192.44.184.137]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA12556 Fri, 4 Sep 1998 16:26:38 -0400 (EDT) Received: from pandora.na.pg.com (pandora.na.pg.com [155.126.79.1]) by bdh8.na.pg.com (8.8.8/8.8.8) with ESMTP id QAA29167; Fri, 4 Sep 1998 16:20:05 -0400 (EDT) Received: from pg.com (morpheus [137.176.2.89]) by pandora.na.pg.com (8.8.8/8.8.8) with ESMTP id QAA01449; Fri, 4 Sep 1998 16:25:42 -0400 (EDT) Sender: laidig@pg.com Message-ID: <35F04CCA.CE6DBBAA@pg.com> Date: Fri, 04 Sep 1998 16:25:47 -0400 From: Bill Laidig X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX64 6.2 IP28) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Summary: charges from X-ray Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Yesterday, I sent the following: All, I was wondering if anyone knows of any work, etc. in extracting quantities such as partially atomic charges, etc. from experimental densities obtained by small molecule crystallography. Also, if anyone knows of any X-ray programs that do this or of any utilities that extract information such as ESP's, etc., from the x-ray data that can be passed into a standard QC code. Thanks in advance, Bill P.S. I know such quantities as partial atomic charges are not uniquely defined, but, analogously to QC, for a given definition useful trends, etc. may be deduced. Here are the responses so far: _____________________________________________________________________ Subject: Re: CCL:charges fro X-ray Date: Thu, 3 Sep 1998 15:30:48 -0500 (CDT) From: Nathalie Godbout To: Bill Laidig Hi Bill, We have been using XD- A Computer Program Package for Mulitpole Refinement and Analysis of Electron Densities from Diffraction Data, Koritsanszky, T.; Howard, S.; Richter, T.; Su, Z.; Mallison, P. R.; Hansen, N. K. Free University of Berlin They have a web site. You can get information about how to get the program from them. Nathalie -------------------------------------------- | Nathalie Godbout | | University of Illinois at Urbana-Champaign | | 600 S. Goodwin Av. Box 23.6 | | Urbana, IL 61801 | -------------------------------------------- _____________________________________________________________________ Subject: Re: CCL:charges fro X-ray Date: Thu, 03 Sep 1998 17:52:32 -0400 From: Jim Gano Organization: Instrumentation Center in Arts and Sciences @ the University of Toledo To: Bill Laidig , apinker@uoft02.utoledo.edu References: 1 Bill, I have forwarded your request to my colleague Alan Pinkerton who is an expert in this area. Our activities at our crystallography facility routinely involve experimental determination of electron densities. Jim-- James E. Gano, Director ->http://www.chem.utoledo.edu/chem/FAC_INFO/jgano.html Instrumentation Center in Arts & Sciences ->http://www.icenter.utoledo.edu Home of the Ohio Crystallography Consortium ->http://www.icenter.utoledo.edu/icenter/occ.htmlx 200 Bowman-Oddy Laboratories University of Toledo -> http://www.utoledo.edu Toledo, Ohio 43606 U.S.A. Phone: 419-530-7847 FAX: 419-530-4033 E-mail: icenter@uoft02.utoledo.edu _____________________________________________________________________ Subject: RE: CCL:charges from X-ray Data Date: Thu, 3 Sep 1998 18:16:22 MDT From: mcarducci@xray0.chem.arizona.edu To: chemistry@www.ccl.net, laidig@pandora.na.pg.com Bill Laidig (and other interested parties), There is a lively community of scientists studying atomic charges (and other properties) derived from experimentally determined charge densities by small molecule X-ray diffraction. I have appended below an "Introduction to Charge Density Literature" that will give you lots of good starting points. I picked them to emphasize the experimental side of things, but theory gets a good coverage too. That question about defining a charge partitioning scheme is a tough one. Lecomte has the only group that I am aware of that is working on using derived charges in quantum mechanical programs, though I am sure there are others. As for the software used in these experiments, the most up-to-date, complete and widely used package available is XD. You can find more information about it at http://www.chem.gla.ac.uk/~paul/xd.html. The XDPROP portion I hope this helps you out, ---Michael Carducci Molecular Structure Laboratory Department of Chemistry University of Arizona Tucson, AZ 85721 USA Email: carducci@u.arizona.edu Phone: (520)621-4168 Fax : (520)621-8407 <--------------------------------------------------------------------------> Introduction to Charge Density Literature X-ray Charge Densities and Chemical Bonding by Philip Coppens IUCR Book Series, Oxfor University Press 1997 The Application of Charge Density Research to Chemistry and Drug Design Edited by George Jeffrey and Juan Piniella NATO ASI Series B Volume#250 Plenum Press 1991 Studies of Electron Distributions in Molecules and Crystals Edited by Robert Blessing Transactions of the ACA Vol.#26 1990 Electron Density from X-Ray Diffraction by P. Coppens Annu. Rev. Phys. Chem. 1992. 43:663- 692 Chasing the Elusive d Electron with X-rays by Philip Coppens Chapter 4 in Computational Chemistry: The challenge of d and f electrons; Salahub, D.R.; Zerner,M.C., Editors;ACS Symposium Series No.394 1989 Israel Journal of Chemistry (entire Symposium Issue) Vol.16 1977 Papers on Individual Compounds can be found by searches with the following authors (I just pulled out a few papers from my files): P.R. Mallinson, et. al. J. Chem. Phy. 97(8), 15 Oct. 1992 T. Koritsanszky, et al. JACS 1991, 113,9148-9154 C. Lecomte, et.al. Acta Cryst. (1991) B47, 253-266 B. Craven, et.al. Acta Cryst. (1984). B40, 511-518 Yu Wang, et.al. Acta Cryst. (1992). B48, 319-324 _____________________________________________________________________ Subject: Re: CCL:charges fro X-ray Date: Fri, 4 Sep 1998 08:24:25 +0200 (DFT) From: assfeld@host23.lctn.u-nancy.fr To: laidig@pandora.na.pg.com Hi, have a look at the work of LECOMTE (Claude) from the "Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques." Faculte des Sciences, BP 239 Universite Henri Poincare F-54506 Vandoeuvre-les-Nancy, France Hope this helps. ...Xav Xavier Assfeld assfeld@lctn.u-nancy.fr Laboratoire de Chimie theorique (T) 33 3 83 91 21 49 Universite Henri Poincare (F) 33 3 83 91 25 30 F-54506 Nancy BP 239 _____________________________________________________________________ Subject: Re: CCL:charges fro X-ray Date: Fri, 04 Sep 1998 12:55:33 -0300 From: Anselmo Elcana de Oliveira Organization: IQ - UNICAMP To: Bill Laidig Hi Bill, give a glance in those references: - Guadagnini, P.H., Oliveira, A.E. e Bruns, R.E., ?Core Electron Energies, Infrared Intensities, and Atomic Charges? J. Am. Chem. Soc. 1997, 119, 4224. - de Oliveira, A.E., Guadagnini, P.H., Custódio, R. e Bruns, R.E. ?Infrared Vibrational Intensities, Polar Tensors and Core Electron Binding Energies of the Group IV Hydrides and the Fluorosilanes?, J. Phys. Chem. A 1998, 102, 4615. Anselmo Elcana _____________________________________________________________________ Subject: Re: CCL:charges fro X-ray Date: Fri, 4 Sep 1998 10:00:03 -0700 (PDT) From: ross@cgl.ucsf.edu To: laidig@pandora.na.pg.com Look for work by Pearlman & Kim. Bill Ross _____________________________________________________________________ Subject: charges from xray structures Date: Fri, 4 Sep 1998 13:41:34 EDT From: wrw45@aol.com To: laidig@pandora.na.pg.com Dear Bill: ...personal note deleted... But to get to your question, I know that Al Cotton's groups at A&M has done some of this. They get high quality structures at low temperatures and try to extract charge data. I don't have anything handy, but you might search Al's publications and come up with something. hope this is helpful Randy Winchester ************************************************************************ * "Like jewels in a crown, the precious stones glittered in the * * queen's round metal hat." - Jack Handey * * * * Bill Laidig * * The Procter & Gamble Co. tel 513-627-2857 fax - 1233 * * Miami Valley Laboratories laidig@pg.com (preferred) * * P.O. Box 538707 laidig.wd@pg.com * * Cincinnati, OH 45253-8707 * ************************************************************************