From chemistry-request@server.ccl.net Sun Feb 18 07:06:17 2001 Received: from rzumail2.unizh.ch (rzumail2.unizh.ch [130.60.128.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1IC6Hw27536 for ; Sun, 18 Feb 2001 07:06:17 -0500 Received: from toukie.zzmk.unizh.ch (zzmkfw.unizh.ch [130.60.67.4]) by rzumail2.unizh.ch (8.9.3/8.9.3/08) with ESMTP id NAA22109; Sun, 18 Feb 2001 13:06:19 +0100 (MET) Message-Id: <4.3.2.7.0.20010218131413.00a98790@ziaix-imap.unizh.ch> X-Sender: toukie@ziaix-imap.unizh.ch (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Sun, 18 Feb 2001 13:15:27 +0100 To: chemistry@server.ccl.net From: "Hr. Dr. S. Shapiro" Subject: (Para)formaldehyde & polysaccharides Cc: toukie@zui.unizh.ch Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Dear Colleagues; I am seeking references to the chemical interaction/chemical reactivity of either formaldehyde or paraformaldehyde towards any kind of polysaccharides. If you have citations you can share with me, kindly contact me _directly_ at toukie@zui.unizh.ch Thanks in advance to all responders, S. Shapiro toukie@zui.unizh.ch From chemistry-request@server.ccl.net Mon Feb 19 06:37:41 2001 Received: from mail2.zrz.tu-berlin.de (mail2.zrz.TU-Berlin.DE [130.149.4.14]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1JBbfw30986 for ; Mon, 19 Feb 2001 06:37:41 -0500 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.22) id 14UodT-0005lQ-00; Mon, 19 Feb 2001 12:37:43 +0100 Received: from natrium.chem.tu-berlin.de ([130.149.42.210]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.22) id 14UodT-0004sM-00; Mon, 19 Feb 2001 12:37:43 +0100 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de Message-Id: In-Reply-To: References: Date: Mon, 19 Feb 2001 12:37:43 +0100 To: "S.I.Gorelsky" From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:Summary: DFT and Koopmans' theorem Cc: chemistry@ccl.net Content-Type: text/plain; charset="us-ascii" ; format="flowed" > > To summarize most of the responses, Koopmans' theorem does not hold for >> DFT. Of course, DFT is not an MO method, so it doesn't make sense to >> even talk about HOMOs or LUMOs > >... so what? Koopman's theorem is no theorem and does not hold for anything, at least not in a mathematical sense. For Hartree-Fock, it is sometimes a good approximation because of error compensation. it is no "theorem". -- +---------------------------------+-------------------------------------+ | Prof. Christoph van Wullen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universitat Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Strasse des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | +---------------------------------+-------------------------------------+ From chemistry-request@server.ccl.net Mon Feb 19 08:02:23 2001 Received: from dobit2.rug.ac.be (dobit2.rug.ac.be [157.193.42.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1JD2Mw32180 for ; Mon, 19 Feb 2001 08:02:22 -0500 Received: from hartree4.rug.ac.be (hartree4.rug.ac.be [157.193.91.12]) by dobit2.rug.ac.be (8.11.1/8.11.1) with ESMTP id f1JD2Om12012 for ; Mon, 19 Feb 2001 14:02:25 +0100 (MET) Received: (from patrick@localhost) by hartree4.rug.ac.be (AIX4.2/UCB 8.7/8.7) id OAA09068; Mon, 19 Feb 2001 14:10:50 +0100 (NFT) Date: Mon, 19 Feb 2001 14:10:49 +0100 (NFT) From: Patrick Bultinck To: chemistry@ccl.net Subject: MIPSIM availability Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, I am looking for the MIPSIM package, in order to calculate some similarity measures for molecules. Unfortunately, the homepages of the package are often unreachable, or after submitting my personal data on the registration, I am redirected to the unreachable ftp server. Mail to mipsim@imim.es did not do the trick either. Could somebody help me finding how to obtain a copy of this (publicly available for academia) software ? Best regards, Patrick Bultinck Ghent University Belgium From chemistry-request@server.ccl.net Mon Feb 19 05:30:36 2001 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1JAUZw30711 for ; Mon, 19 Feb 2001 05:30:35 -0500 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.D20+Y2K) with ESMTP id LAA23092 for ; Mon, 19 Feb 2001 11:30:38 +0100 (MET) Received: from petunia.bruyeres.cea.fr (petunia.bruyeres.cea.fr [132.165.64.1]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.2.D20+Y2K) with ESMTP id LAA00494 for ; Mon, 19 Feb 2001 11:30:37 +0100 (MET) Received: from styx.bruyeres.cea.fr (styx-e76.bruyeres.cea.fr [132.165.76.3]) by petunia.bruyeres.cea.fr (8.9.3/jtpda-5.3.2) with ESMTP id LAA01307 for ; Mon, 19 Feb 2001 11:30:35 +0100 (MET) Received: by styx.bruyeres.cea.fr; id LAA15302; Mon, 19 Feb 2001 11:30:47 +0100 (MET) Message-Id: <200102191030.LAA15302@styx.bruyeres.cea.fr> Sender: Didier.MATHIEU@cea.fr Date: Mon, 19 Feb 2001 11:19:31 +0100 From: Didier MATHIEU X-Mailer: Mozilla 4.72 [fr] (X11; U; Linux 2.2.14-5.0 i686) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: methods for I.P. of large compounds Content-Type: multipart/alternative; boundary="------------9F1D0A49D6C473E923CCE7FF" --------------9F1D0A49D6C473E923CCE7FF Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I would need to estimate ionization potentiels of organic and organometallic compounds (including tin) with up to ~15-20 non-hydrogen atoms. To be useful, the errors should be typically significantly < 1 eV. Is is realistic to get such estimates ? What are the best approaches ? To me Green functions techniques appears especially suited for this purpose. I read that Gaussian94 could perform OVGF calculations. Is it possible to carry out OVGF calculations using a semi-empirical hamiltonian (e.g. NDDO) rather than a ab initio one ? Thanks for any hints to references or programs. -- Didier Mathieu CEA - Le Ripault BP 16 37260 Monts +33 02 47 34 41 85 --------------9F1D0A49D6C473E923CCE7FF Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hello,

I would need to estimate ionization potentiels of organic and organometallic compounds
(including tin) with up to ~15-20 non-hydrogen atoms.

To be useful, the errors should be typically significantly < 1 eV.

Is is realistic to get such estimates ? What are the best approaches ?

To me Green functions techniques appears especially suited for this purpose.
I read that Gaussian94 could perform OVGF calculations.
Is it possible to carry out OVGF calculations using a semi-empirical hamiltonian
(e.g. NDDO) rather than a ab initio one ?

Thanks for any hints to references or programs. 

-- 
Didier Mathieu
CEA - Le Ripault
BP 16
37260 Monts
+33 02 47 34 41 85
 

  --------------9F1D0A49D6C473E923CCE7FF-- From chemistry-request@server.ccl.net Mon Feb 19 10:50:48 2001 Received: from ccl.net (ccl.net [192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1JFomw00657 for ; Mon, 19 Feb 2001 10:50:48 -0500 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id KAA20867 for ; Mon, 19 Feb 2001 10:50:45 -0500 (EST) Date: Mon, 19 Feb 2001 10:50:46 -0500 (EST) From: Jan Labanowski To: chemistry@ccl.net Subject: 01.08.17-19 Biophysics/Biochemistry Conference & Summer School (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Mon, 19 Feb 2001 17:04:22 +0200 (EET) From: Mikko Karttunen To: jkl@ccl.net Subject: Biophysics/Biochemistry Conference & Summer School Hello, Maybe the following Conference + Summer School would be of interest for the readers of the CCL web site. With Best Regards, Mikko Karttunen -------------------------------------------------------------------- Mikko Karttunen (PhD), Lab. of Computational Engineering & Research Centre for Computational Science and Engineering, Helsinki University of Technology, P.O.Box 9400, FIN-02015 HUT, Finland www.lce.hut.fi/~karttune/ Email: mikko.karttunen@hut.fi -------------------------------------------------------------------- ---------------------------------------------------------------- Conference: "Physics meets biology: From biomembranes to cationic liposomes", Helsinki/Espoo Aug. 17-19, 2001 Summer School: "Physics of Biomembranes & Complexation" Helsinki/Espoo, Aug. 15-16, 2001 Web: http://www.lce.hut.fi/research/polymer/BioPhys2001/ Email: bio2001@lce.hut.fi ---------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Feb 19 14:35:10 2001 Received: from myamlak.ch.uj.edu.pl (myamlak.ch.uj.edu.pl [149.156.71.18]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1JJZ9w01768 for ; Mon, 19 Feb 2001 14:35:09 -0500 Received: from localhost (borowski@localhost) by myamlak.ch.uj.edu.pl (8.9.3/8.9.3) with ESMTP id UAA13906 for ; Mon, 19 Feb 2001 20:32:53 +0100 (MET) Date: Mon, 19 Feb 2001 20:32:53 +0100 (MET) From: Tomasz Borowski X-Sender: borowski@myamlak.ch.uj.edu.pl To: chemistry@ccl.net Subject: MOLCAS5.0 / Linux Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL users, I have a problem with compiling MOLCAS5.0 under Mandrake (or Red Hat 6.2) Linux. To be more specific, the program compiles quite smoothly, but some test jobs fails with "memory fault", rc=98. I'd appreciate if you could help me to solve this problem. Kind regards, Tomek Borowski From chemistry-request@server.ccl.net Mon Feb 19 10:07:22 2001 Received: from mel.ruc.dk (mel.ruc.dk [130.225.220.27]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1JF7Lw00379 for ; Mon, 19 Feb 2001 10:07:22 -0500 Received: from smtprelay.ruc.dk (smtprelay.ruc.dk [130.225.220.22]) by mel.ruc.dk (8.9.3/8.9.1) with ESMTP id QAA06857; Mon, 19 Feb 2001 16:07:24 +0100 (MET) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtprelay.ruc.dk (8.9.3+Sun/8.9.3) with ESMTP id PAA28401; Mon, 19 Feb 2001 15:51:48 +0100 (MET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.44); 19 Feb 01 16:07:24 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.44); 19 Feb 01 16:07:16 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: Christoph van W^nllen , chemistry@ccl.net Date: Mon, 19 Feb 2001 16:06:54 +0100 Subject: CCL:Summary: DFT and Koopmans' theorem Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <83D60A37CB0@virgil.ruc.dk> Christoph van Wuellen: > > > To summarize most of the responses, Koopmans' theorem does not hold for > >> DFT. Of course, DFT is not an MO method, so it doesn't make sense to even > >> talk about HOMOs or LUMOs > > >... > > so what? Koopman's theorem is no theorem and does not hold for anything, at > least not in a mathematical sense. For Hartree-Fock, it is sometimes a good > approximation because of error compensation. it is no "theorem". "Does not hold for anything, at least in the mathematical sense"? For closed-shell species, "Koopmans' Theorem" holds excactly, in the mathematical sense, provided the assumption of "Koopmans' Approximation" is made (essentially: the frozen Hartree-Fock-orbital assumption and neglect of configuration interaction). Obviously, Koopmans' approximation frequently breaks down, but this does not affect the validity of Koopmans' theorem. Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~jsl/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Mon Feb 19 12:14:52 2001 Received: from puck.reed.edu (puck.reed.edu [134.10.2.8]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f1JHEpw01185 for ; Mon, 19 Feb 2001 12:14:52 -0500 Received: (qmail 17263 invoked from network); 19 Feb 2001 17:13:12 -0000 Received: from isis.reed.edu (134.10.2.1) by puck.reed.edu with SMTP; 19 Feb 2001 17:13:12 -0000 Message-id: <14781615@isis.reed.edu> Date: 19 Feb 2001 09:14:53 PST From: Alan.Shusterman@directory.reed.edu (Alan Shusterman) Subject: Re: CCL:Summary: DFT and Koopmans' theorem To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/enriched Content-Disposition: inline --- You wrote: so what? Koopman's theorem is no theorem and does not hold for anything, at least not in a mathematical sense. For Hartree-Fock, it is sometimes a good approximation because of error compensation. it is no "theorem". --- end of quote --- This attitude is reasonable if one is wondering how best to calculate IP and EA. Koopmans does not give accurate IP and EA, a flaw that is built in to the "theorem". Complete dismissal of Koopmans' theorem does not make sense to me, however, given the large number of chemists who rely on it as a guide to chemical reactivity. Chemists who think about chemical reactivity in terms of MO energies (and Frontier MO properties) are relying on the notion that these energies indicate how easily a molecule can gain/lose an electron. If you like, you can tell them these energies indicate no such thing (an exaggeration, yes?), but what tools would you give them to use instead? Should the way they think about reactivity be limited to methods that give state-of-the-art numerical accuracy? -Alan ==== Alan Shusterman Department of Chemistry 3203 SE Woodstock Blvd Reed College Portland, OR 97202 503-771-1112, ext. 7699