From chemistry-request@server.ccl.net Wed Jun 19 03:25:14 2002 Received: from phare.univ-lille2.fr ([193.51.138.40]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5J7PE520776 for ; Wed, 19 Jun 2002 03:25:14 -0400 Received: from dopamin.univ-lille2.fr (doparmur.univ-lille2.fr [192.168.120.113]) by phare.univ-lille2.fr (Postfix) with SMTP id D60193EA26 for ; Wed, 19 Jun 2002 09:25:08 +0200 (CEST) Message-ID: <000101c21761$eef38b00$7178a8c0@dopamin.univ-lille2.fr> Reply-To: "Philippe CHAVATTE" From: "Philippe CHAVATTE" To: Subject: Autotors problem Date: Wed, 19 Jun 2002 09:21:29 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3612.1700 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3612.1700 I attempt to use autodock 3.0 and I encounter a problem with autotors. When I launch autotors with the command : autotors -h -m test.mol2 test.out the mol2 atom names are not recognized and appear in an erroneous manner in the test.out file. For example : The line in SYBYL mol2 file : 2 C2 -0.6287 0.4446 0.0000 C.3 1 -0.0562 The corresponding line in Autotors output file : ATOM 1 -Ô2 <1> 1 -0.629 0.445 0.000 0.00 0.00 -0.056 How can I correct this problem. Thank you for you help. Philippe CHAVATTE Laboratoire de Chimie Thérapeutique Faculté des Sciences Pharmaceutiques et Biologiques BP 83 59006 LILLE CEDEX FRANCE E-mail : pchavatt@phare.univ-lille2.fr From chemistry-request@server.ccl.net Wed Jun 19 04:41:12 2002 Received: from relay1.softcomca.com ([168.144.1.67]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5J8fC522027 for ; Wed, 19 Jun 2002 04:41:12 -0400 Received: from m2w037 ([168.144.108.37]) by relay1.softcomca.com with Microsoft SMTPSVC(5.0.2195.4905); Wed, 19 Jun 2002 04:41:12 -0400 X-Originating-IP: 202.185.72.119 X-URL: http://www.mail2web.com/ Subject: partial charge assignment Sender: "nepenthes@vplaces.net" From: "nepenthes@vplaces.net" Date: Wed, 19 Jun 2002 04:41:12 -0400 To: "chemistry@ccl.net" Reply-To: nepenthes@vplaces.net X-Priority: 3 X-MSMail-Priority: Normal MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Mailer: JMail 3.7.0 by Dimac (www.dimac.net) Message-ID: X-OriginalArrivalTime: 19 Jun 2002 08:41:12.0402 (UTC) FILETIME=[11021B20:01C2176D] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from Quoted-Printable to 8bit by server.ccl.net id g5J8fC522028 Dear CCLers, I tried to use the amber96 force field to assign partial charges to a ligand i'm using, l-arginine in a protonated form (negative C-terminal,positive N-terminal and positive side chain) but the atom types are not available. I had no problems with the protein. I have been informed that if i wanted to assign the charges with amber frc i would have to use RESP for that. However, I'd like to find out if there are other alternatives. I'm afraid it will take a much longer time for me to learn how to use a quantum mechanical program to coincide with the RESP program. I would prefer to study both protein and ligand using the same force field. However, would it still be suitable to have the protein assigned with Amber force field while other force field is used for the ligand (i.e. CFF,Gromos96 etc). I'm not quite sure what the impact would be if I did that for docking (using separate force fields for protein and ligand). Thank you in advance. Rowyna K. -------------------------------------------------------------------- mail2web - Check your email from the web at http://mail2web.com/ . From chemistry-request@server.ccl.net Wed Jun 19 08:20:02 2002 Received: from smtp.laposte.net ([160.92.113.57]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5JCK1524885 for ; Wed, 19 Jun 2002 08:20:02 -0400 Received: from nouveaupc (80.14.187.51) by smtp.laposte.net (5.5.044) id 3CFD28F9000ED246; Wed, 19 Jun 2002 14:19:56 +0200 Message-ID: <003801c2178c$06d6dcc0$0b00000a@nouveaupc> From: "Alexandre Hocquet" To: Cc: "Guillaume louit" Subject: AIM throughout the ages Date: Wed, 19 Jun 2002 14:22:49 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Dear CCLers, We have been working on hydrogen bonding and AIM for a few months now, and we are currently taking a great interest in resonance assisted hydrogen bonds. We found that a formamide dimer had been studied with an AIM analysis a long time ago (Cheeseman J.R., Carrol, M., T., Bader R., F., W., Chem Phys Lett 1988, 143, 450-458) using criteria that seem to be very little used since then. In particular, we were wondering why the idea of studying the ellipticity along the bond path was no longer used in later publications on the subject. In the same publication, all the atoms were integrated, and there was a separation of the populations of the atoms between pi and sigma electrons. Practically, How can the wavefunction file (given by a Gaussian calculation) be split between sigma and pi for further topological analysis ? This kind of pi/sigma analysis seems to have also disappeared in more recent publications on the subject... Any hints ? ------------------------------------------------------------ Alexandre HOCQUET Laboratoire de Physicochimie Biomoléculaire et Cellulaire UMR CNRS 7033 hocquet@ccr.jussieu.fr Fax: 33 1 44277560 LPBC, case courrier 138 4 Place Jussieu, 75252 PARIS Cedex 05 France ------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Jun 19 23:49:11 2002 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5K3n7a19885 for ; Wed, 19 Jun 2002 23:49:08 -0400 Received: from parthiban ( [192.168.1.56] (may be forged)) (authenticated) by jubilantbiosys.com (8.11.6/8.11.6) with ESMTP id g5K3oeV19459; Thu, 20 Jun 2002 09:20:41 +0530 Message-ID: <002b01c2180d$2f3c07e0$3801a8c0@parthiban> From: "Parthiban Srinivasan" To: Cc: "Parthiban Srinivasan" Subject: Queries on Aromatic bond Date: Thu, 20 Jun 2002 09:17:21 +0530 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0027_01C2183B.488F8EA0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6600 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 This is a multi-part message in MIME format. ------=_NextPart_000_0027_01C2183B.488F8EA0 Content-Type: multipart/alternative; boundary="----=_NextPart_001_0028_01C2183B.488F8EA0" ------=_NextPart_001_0028_01C2183B.488F8EA0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Dear Friends:=20 I have attached a word document containing the queries on number of = aromatic bonds present in a molecule, what is it and how is it calculated. What does it = mean by the number of aromatic bonds in phenol is zero. Thanks in = advance. Regards S Parthiban Jubilant Biosys ------=_NextPart_001_0028_01C2183B.488F8EA0 Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable
Dear Friends:
I have attached a word document = containing the=20 queries on number of aromatic bonds
present in a molecule, what is it = and how is=20 it calculated. What does it mean by the number of=20 aromatic bonds in phenol is zero. Thanks in advance.
Regards
S Parthiban
Jubilant = Biosys
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2002 15:41:56 -0400 Received: from cornell.edu ([132.236.170.133]) by cornell.edu (8.9.3/8.9.3) with ESMTP id PAA18878 for ; Wed, 19 Jun 2002 15:41:57 -0400 (EDT) Message-ID: <3D10DE11.F9B89AA5@cornell.edu> Date: Wed, 19 Jun 2002 15:40:01 -0400 From: "J. D. Gans" X-Mailer: Mozilla 4.76 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Qmol: Molecule Surface Rendering Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit To commemorate my thesis defense, I have posted a new version (2.01) of the Windows based molecular viewer, Qmol, at http://zoyd.bio.cornell.edu/jason/ This new version adds molecular surface rendering. A variety of options are supported, including: (*) User defined surface colors. (*) Transparency. (*) Surface area calculation (by residue and atom). (*) Generation of molecular surface movies. The clipping plane can be selectively applied to the surface (leaving the molecule un-clipped). Jason Gans, Ph.D. Shalloway Lab Cornell University From chemistry-request@server.ccl.net Thu Jun 20 04:17:01 2002 Received: from tigris.klte.hu ([193.6.138.33]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5K8H0a23179 for ; Thu, 20 Jun 2002 04:17:00 -0400 Received: from cthulhu (193.6.133.59) by tigris.klte.hu (MX V5.1-A Vn6f) with SMTP for ; Thu, 20 Jun 2002 10:16:23 +0200 Message-ID: <002e01c21832$fb62e8f0$3b8506c1@cthulhu> From: "Tamas E. Gunda" To: Subject: Re: CCL:conversion of a 3d image of a molecule to 2d Date: Thu, 20 Jun 2002 10:17:56 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 If you need a GIF image: A) Download the freeware Chemsketch 5.0 and paste structures from ISIS/Draw (select Edit | Paste | Special | Unpacked ISIS Sketch) and export to GIF format . In case of complicated drawings you may have to fine tune them in ChemSketch. or B) If you have momentarily no access to the internet, but have MS World installed: Open a new document in Word. Open or draw your sketches in ISIS/Draw and move them one by one into Word via the clipboard. Save your document in HTML format. Word produces a HTML file with the supplied name and a subfolder with the same name plus folder: "docname_folder". In this folder you will find the sketches as image001.gif etc. The images will have grey, but transparent background; its very easy to change with any image editor, if necessary. Dr. Tamas E. Gunda Research Group for Antibiotics Hungarian Academy of Sciences University of Debrecen, POBox 36 H-4010 Debrecen, Hungary tamasgunda@tigris.klte.hu > -----Original Message----- > From: Rajarshi Guha [mailto:rajarshi@presidency.com] > Sent: 2002. június 17. 22:11 > To: CCL > Subject: CCL:conversion of a 3d image of a molecule to 2d > > > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > Hi, > does anybody know of any freeware programs that will > convert a 3d molecular > structure (from a hin or MDL mol file) to a 2D represenation > suitable for > printing/saving as a gif et al? From chemistry-request@server.ccl.net Thu Jun 20 09:23:25 2002 Received: from mail.rpi.edu ([128.113.22.40]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5KDNPa27653 for ; Thu, 20 Jun 2002 09:23:25 -0400 Received: from rpi.edu (rts15p4.xyp.rpi.edu [128.113.30.113]) by mail.rpi.edu (8.12.1/8.12.1) with ESMTP id g5KDNLCN025138; Thu, 20 Jun 2002 09:23:22 -0400 Message-ID: <3D11D383.635F140D@rpi.edu> Date: Thu, 20 Jun 2002 09:07:15 -0400 From: "Curt M. Breneman" X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: Alexandre Hocquet CC: CHEMISTRY@ccl.net, Guillaume louit Subject: Re: CCL:AIM throughout the ages References: <003801c2178c$06d6dcc0$0b00000a@nouveaupc> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Scanned-By: MIMEDefang 2.3 (www dot roaringpenguin dot com slash mimedefang) Dear Alexandre, The major reason why the AIM sigma/pi separation strategy is rare in recent literature is that it may only be used for planar molecules. The original PROAIM code required the user to designate which molecular orbitals were to be included in the integration, leaving it to the user to identify orbitals of the proper symmetry. There were some interesting results that came from sigma/pi analysis, but all-electron analysis is more general. Bond critical point ellipticities are still useful for elucidating the character of interatomic interactions, but other approaches that are not limited by molecular geometry (such as Jerzy Cioslowski's BONDER method) have been used to probe bond types. Curt Breneman RPI Chemistry Alexandre Hocquet wrote: > Dear CCLers, > We have been working on hydrogen bonding and AIM for a few months now, and > we are currently taking a great interest in resonance assisted hydrogen > bonds. > > We found that a formamide dimer had been studied with an AIM analysis a long > time ago (Cheeseman J.R., Carrol, M., T., Bader R., F., W., Chem Phys Lett > 1988, 143, 450-458) using criteria that seem to be very little used since > then. > > In particular, we were wondering why the idea of studying the ellipticity > along the bond path was no longer used in later publications on the subject. > > In the same publication, all the atoms were integrated, and there was a > separation of the populations of the atoms between pi and sigma electrons. > > Practically, How can the wavefunction file (given by a Gaussian > calculation) be split between sigma and pi for further topological analysis > ? > > This kind of pi/sigma analysis seems to have also disappeared in more recent > publications on the subject... > > Any hints ? > > ------------------------------------------------------------ > Alexandre HOCQUET > Laboratoire de Physicochimie Biomoléculaire et Cellulaire > UMR CNRS 7033 > hocquet@ccr.jussieu.fr > Fax: 33 1 44277560 > LPBC, case courrier 138 > 4 Place Jussieu, 75252 PARIS Cedex 05 France > ------------------------------------------------------------ > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu Jun 20 12:31:14 2002 Received: from ms1.uibk.ac.at ([138.232.1.201]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5KGVDa32015 for ; Thu, 20 Jun 2002 12:31:13 -0400 Received: from localhost (web-mail2.uibk.ac.at [138.232.1.226] Hannes.Loeffler@uibk.ac.at) by ms1.uibk.ac.at (8.11.3/E2) with ESMTP id g5KGV7Y56707550 for ; Thu, 20 Jun 2002 18:31:08 +0200 (CEST) Received: from 62.47.210.22 ( [62.47.210.22]) as user c72409@mail1.uibk.ac.at by web-mail2.uibk.ac.at with HTTP; Thu, 20 Jun 2002 18:31:07 +0200 Message-ID: <1024590667.3d12034b977f4@web-mail2.uibk.ac.at> Date: Thu, 20 Jun 2002 18:31:07 +0200 From: Hannes Loeffler To: chemistry@ccl.net Subject: Fourier transformation of autocorrelation functions MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.0 X-Originating-IP: 62.47.210.22 Hi, I have some practical question regarding Fourier transformations of autocorrelation functions: 1) Is there some way to determine the "correlation length" (time until autocorrelation function is "sufficiently" zero) a priori? 2) The long time behavior is usually statistically less well determined. At which time may I cut/ignore the function values? Any rules of thumb? 3) If only the short time correlation function is used for Fourier transformation do I need to smooth the correlation function to let it go smoothly to zero at the cutoff limit? If yes, which window function should choose? 4) When should I use filtering (e.g. Golay-Skalitzky) of the Fourier transform? May I use a filter if the autocorrelation function has already been smoothed or would the final result be too artificial? I would be grateful for any comments, Hannes. -- Hannes Loeffler | tel: +43-(0)512-507-5166 | fax: +43-(0)512-507-2714 http://www-c724.uibk.ac.at/staff/loeffler/ | mailto:Hannes.Loeffler@uibk.ac.at Institute for General, Inorganic and Theoretical Chemistry University of Innsbruck, Austria From chemistry-request@server.ccl.net Thu Jun 20 12:21:32 2002 Received: from mail2.fullerton.edu ([137.151.1.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5KGLWa31845 for ; Thu, 20 Jun 2002 12:21:32 -0400 Received: from viruswall1 (viruswall1.Fullerton.EDU [137.151.2.93]) by mail2.fullerton.edu (8.11.6/8.10.1) with SMTP id g5KGLVc11564 for ; Thu, 20 Jun 2002 09:21:31 -0700 (PDT) Received: FROM e2k2.AD.FULLERTON.EDU BY viruswall1 ; Thu Jun 20 09:21:29 2002 -0700 X-MimeOLE: Produced By Microsoft Exchange V6.0.5762.3 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: 'AutodockTools' translational control Date: Thu, 20 Jun 2002 09:21:20 -0700 Message-ID: <4E4792C2A56F9242A6E1807025B2693E663A54@e2k2.AD.FULLERTON.EDU> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: 'AutodockTools' translational control Thread-Index: AcIYdoLNdl91nU4eSBOQhbnHJEFLeQ== From: "Herron, Steven" To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g5KGLWa31846 Dear CCLers, How do you control the translation of a molecule in the AUTODOCKTOOLS viewer? I can rotate the molecule with the right mouse button and zoom in and out ( right Mouse button), but how do you control translation? Is there a user guide/manual for the autodocktools viewer? There seems to be a number of additional features and menus that are not related to autodock 3.0 and are not intuitive (at least to me :). Steven Herron sherron@fullerton.edu From chemistry-request@server.ccl.net Thu Jun 20 09:56:16 2002 Received: from ns0.scripps.edu ([192.42.82.58]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5KDuFa28667 for ; Thu, 20 Jun 2002 09:56:15 -0400 Received: from antigen.scripps.edu (antigen.scripps.edu [137.131.200.100]) by ns0.scripps.edu (8.11.6/TSRI-4.2rx) with SMTP id g5KDuFp06672 for ; Thu, 20 Jun 2002 06:56:15 -0700 (PDT) Received: from relay2.scripps.edu(137.131.200.30) by antigen.scripps.edu via csmap id 5225; Thu, 20 Jun 2002 06:51:28 -0700 (PDT) Received: from gamow.scripps.edu (gamow.scripps.edu [137.131.252.67]) by relay2.scripps.edu (8.11.6/TSRI-4.2.1rAV) with ESMTP id g5KDtxu23265; Thu, 20 Jun 2002 06:55:59 -0700 (PDT) Received: from quine.scripps.edu (quine [137.131.252.41]) by gamow.scripps.edu (8.9.2/TSRI-3.0.1) with SMTP id GAA87816; Thu, 20 Jun 2002 06:55:58 -0700 (PDT) Received: by quine.scripps.edu (sSMTP sendmail emulation); Thu, 20 Jun 2002 06:55:56 -0700 Date: Thu, 20 Jun 2002 06:55:56 -0700 From: "David A. Case" To: "nepenthes@vplaces.net" Cc: chemistry@ccl.net Subject: Re: CCL:partial charge assignment Message-ID: <20020620065556.A2456@scripps.edu> References: Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.2.5i In-Reply-To: ; from nepenthes@vplaces.net on Wed, Jun 19, 2002 at 04:41:12AM -0400 On Wed, Jun 19, 2002, nepenthes@vplaces.net wrote: > > I tried to use the amber96 force field to assign partial charges to a ligand > i'm using, l-arginine in a protonated form (negative C-terminal,positive > N-terminal and positive side chain) but the atom types are not available. I > had no problems with the protein. I have been informed that if i wanted to > assign the charges with amber frc i would have to use RESP for that. > However, I'd like to find out if there are other alternatives. I'm afraid it > will take a much longer time for me to learn how to use a quantum mechanical > program to coincide with the RESP program. I would prefer to study both > protein and ligand using the same force field. However, would it still be > suitable to have the protein assigned with Amber force field while other > force field is used for the ligand (i.e. CFF,Gromos96 etc). I'm not quite > sure what the impact would be if I did that for docking (using separate > force fields for protein and ligand). > Amber 7 provides a facility (called antechamber) to automatically assign atoms types, charges and force field parameters to (organic) ligands. It is designed to work with the Amber force fields for proteins. You might want to consider this option. ..good luck...dac -- ================================================================== David A. Case | e-mail: case@scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/case ================================================================== From chemistry-request@server.ccl.net Thu Jun 20 15:26:53 2002 Received: from zeus.biomol.uci.edu (root@[128.195.179.142]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5KJQqa04021 for ; Thu, 20 Jun 2002 15:26:53 -0400 Received: from uci.edu (heffron@athena.biomol.uci.edu [128.195.179.141]) by zeus.biomol.uci.edu (8.9.3/) with ESMTP id TAA1466799; Thu, 20 Jun 2002 19:26:49 GMT Sender: heffron@uci.edu Message-ID: <3D122C79.80BD3077@uci.edu> Date: Thu, 20 Jun 2002 12:26:49 -0700 From: Susan Heffron Reply-To: sheffron@uci.edu Organization: UCI X-Mailer: Mozilla 4.78C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: "Herron, Steven" CC: CHEMISTRY@ccl.net Subject: Re: CCL:'AutodockTools' translational control References: <4E4792C2A56F9242A6E1807025B2693E663A54@e2k2.AD.FULLERTON.EDU> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Steve and CCLers, There is a tutorial for AutodockTools at: http://http://www.scripps.edu/~sanner/python/adt/Tutorial/ Follow the "Introduction" link to get tips on using the viewer, among other things. Susan Heffron "Herron, Steven" wrote: > > Dear CCLers, > > How do you control the translation of a molecule in the AUTODOCKTOOLS viewer? I can rotate the molecule with the right mouse button and zoom in and out ( right Mouse button), but how do you control translation? > > Is there a user guide/manual for the autodocktools viewer? There seems to be a number of additional features and menus that are not related to autodock 3.0 and are not intuitive (at least to me :). > > Steven Herron > sherron@fullerton.edu > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- ------------------------------------------------------------------ Susan Heffron Dept. of Physiology and Biophysics University of California, Irvine Irvine, CA 92697-4560 U.S.A. phone: (949) 824-4625 FAX: (949) 824-8540 ------------------------------------------------------------------ From chemistry-request@server.ccl.net Thu Jun 20 17:50:23 2002 Received: from f04n01.cac.psu.edu ([128.118.141.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5KLoNa05807 for ; Thu, 20 Jun 2002 17:50:23 -0400 Received: from psu.edu (amoeba.chem.psu.edu [128.118.172.90]) by f04n01.cac.psu.edu (8.9.3/8.9.3) with ESMTP id RAA95916 for ; Thu, 20 Jun 2002 17:50:24 -0400 Message-ID: <3D124E21.7EEE82CF@psu.edu> Date: Thu, 20 Jun 2002 17:50:26 -0400 From: Ed Brothers Reply-To: enb108@psu.edu Organization: PSU Merz Group X-Mailer: Mozilla 4.61 (Macintosh; I; PPC) X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry@ccl.net Subject: DFT gradients in a Gaussian Basis Content-Type: text/plain; charset=us-ascii; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 7bit Hi. I am trying to implement DFT gradients in a gaussian basis as per Johnson, Gill, and Pople, J. Chem Phys, 98 (7) 1993. I am having a great deal of difficulty understanding some of the equations and methodology. Any help would be hugely appreciated. Specifically, I am having trouble with the equation for the derivative of exchange/correlation energy with respect to nuclear displacement (the last term in eq. 9 in the paper). None of the dels inside the integral are subscripted, which appears to mean that in cartesian coordinates the gradient of the functional would be the same in all directions for any pair of basis functions. Is this correct, or am I misreading it? I also do not understand the X(mu,nu) matrix equation (eq. 10), which shows up in the gradient equation as a multiplier to the nonlocal portion of the functional, specifially what the gradient of the transpose of the gradient of a basis function means. Is it just the second derivative of the basis function, or is the math more complicated? Finally, I am having a bit of trouble with the statement, "The atomic grids are defined such that an atoms grid 'moves with' a discpacement of its nucleus, exactly as do the basis functions situated on the atom. As a result, there is a contribution on A's grid to the gradient with respect ot A from all basis functions except those centered on A." Does this mean that when both phi(mu) and Phi(nu) are centered on A the gradient of the functional is zero or is there more to it? I realize this sounds like I'm fairly in the dark, which I am. :) I understand the need for the weight derivatives, and how to use translational invariance to get the gradient of a weight with respect to the displacement of it's parent atom, but tI'm missing something quite basic in the actual gradient of the functional. Any help you can render would be appreciated! Ed Brothers. Merz Group Penn State. From chemistry-request@server.ccl.net Thu Jun 20 22:09:56 2002 Received: from ivory.trentu.ca ([192.75.12.103]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5L29ua20805 for ; Thu, 20 Jun 2002 22:09:56 -0400 Received: from trentu.ca ([206.248.117.30]) by trentu.ca (PMDF V5.2-32 #37862) with ESMTP id <01KJ63VVM58C000EQK@trentu.ca> for chemistry@ccl.net; Thu, 20 Jun 2002 22:09:49 EST Date: Thu, 20 Jun 2002 22:11:59 -0400 From: elewars Subject: Summary Hartree-Fock, Coulomb, Fermi To: chemistry@ccl.net Message-id: <3D128B6E.DB982A42@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.79 [en] (WinNT; U) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Accept-Language: en 2002 June 20 Many thanks to all who replied to my query about Coulomb and Fermi effects in HF calculations. These replies have been very helpful. E. Lewars ========== Question: 2002 June 16 Hello, The HF method gives "absolute" energies that are too high, because it overestimates electron-electron repulsion. However, there are two kinds of electron-electron repulsion: classical Coulomb (-->Coulomb hole), arising from electric charge, and quantum mechanical or Fermi repulsion (--> Fermi hole), which exists between electrons of like spin. The HF approximate treatment of electron correlation arises from the use of just one determinant, and from the "smeared electron cloud" integration used to get the J and K integrals. Questions: (1) Is it now well-recognized which effect, Coulomb or Fermi, causes the main problem with HF energies? (2) Is there general agreement on which approximation is worse, single-determinant or average electron cloud (or maybe the two can't be disentangled)? Thanks E. Lewars ===== Replies: #1 rothstein Dear Dr. Lewars: You ask an interesting question; I am keen to read the replies from people who are more knowledgeable on this issue than I am. My hunch is that the repulsion between electrons of different spin will dominate. The determinant has the Fermi correlation "built in" as it will vanish when electrons of the same spin occupy the same spatial positions. However, I don't know of any numerical studies on this. If I understand your second question, in principle one could obtain a smeared electron cloud from a multideterminantal wavefunction, not just > from a single determinant. As this is a better approximation to the true reduced electron distribution, it seems to me the single-determinant will be the worse approximation. Yours sincerely, Stuart M. Rothstein, Professor of Chemistry and Physics, Director, Brock Institute for Scientific Computation (BISC), Department of Chemistry Brock University, St. Catharines, Ontario, L2S 3A1 CANADA e_mail: srothste@abacus.ac.brocku.ca http://chemiris.labs.brocku.ca/~chemweb/faculty/rothstein http://www.brocku.ca/bisc ======================================= #2 Ulrike Salzner Organization: Bilkent University Dear Dr. Lewars, the Fermi part of the correlation energy (exchange) is treated exactly within the HF approximation. The Coulomb part is missing completely. This is one of the reasons why DFT/hybrid methods borrow exchange from HF. Whether the appoximate treatment of the Coulomb correlation or the single determinant wave function is the main problem depends on the system. In general the missing Coulpmb correlation is the one causing trouble because many closed shell systems are well represented by a single determinant. If you have a system like singlet carbene or ozone where two or several electronic configurations have almost the same energy, HF fails badly. Also for calculating EAs or IPs where one species is closed shell and the other is not, HF gives very bad results. Regards, Uli Salzner ================== #3 Rponec@icpf.cas.cz Dear dr. Lewars, The HF approximation (single determinant wave function) completely accounts for the Fermi correlation, i.e. the correlation of electrons of the same spin. What is neglected in HF theiry is the Coulomb correlation and its neglect is the main cause of the problems with SCF energies. Robert Ponec Institute of Chemical Process Fundamentals Czech Academy of Sciences Rozvovova 135 165 02 Prague 6, Suchdol 2 e-mail:rponec@icpf.cas.cz phone: 420 2 20390271 fax: 420 2 20920661 ================= #4 Christoph van Wüllen If I were to add my §0.02 to the topic, here they are: 1) The existence of the Fermi "hole" has nothing to do with spin, quantum or other stuff. It simply comes from the fact that a particle cannot be at two different locations at the same time. So, if you see an electron at a given place r1, then the probability of seeing an electron at a different place r2, integrated over r2, is N-1, where N is the number of electrons. 2) Quantum effects (namely the wavefunction antisymmetry) require that the probability of finding another electron at r1 goes to zero if all spins have the same spin. This determines not the Fermi hole, but its value at r1=r2 (i. e. the depth of the hole). 3) There is only one kind of electron repulsion (in nonrelativistic theory) -- two electrons repel each other with 1/r12. The "exchange" essentially is a self-interaction correction: the electrostatic Coulomb term contains the interaction of each electron with itself (this is the "smeared cloud" approximation). However, since one electron cannot be at two places at the same time (see above), this approximation contains the unphysical interaction of each electron with itself. (This would also be the case for bosons). Hartree-Fock just usually does a little bit more than just removal of self-interaction (because of the depth of the fermi hole). 4.) To see what is the large effect and what is a minor correction, consider a two-electron singlet system. Here we have no difference between Hartree and Hartree-Fock, and the "Exchange" just removes the self-interaction. 5.) In Hartree-Fock, two electrons of like spin avoid each other at very short distances, but two electrons of unlike spin can still bump into each other. So the dynamical correlation should mainly come from neglect of the "Coulomb hole". 6.) Hartree Fock is not the same as "smeared electron cloud" (see above) -- The smeared electron cloud problems are there, however, in most DFT treatments. Here the self-interaction is not fully eliminated, causing wrong long-range tails of the exchange-correlation potential. +---------------------------------+----------------------------------+ | Prof. Christoph van Wüllen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universität Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Straße des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | +---------------------------------+----------------------------------+ ========================== #5 Frank Jensen Ad. 1) The unlike-spin correlation is significantly larger than the like-spin correlation, and thus the Coulomb hole is the main deficiency in HF. Ad. 2) The single-determinant/average electron cloud is very closely related. I guess that a small MCSCF for e.g. a biradical will fix the single-determinant error, but not the average electron cloud error, but for "well-behaved" (i.e. non-MC) systems I don't think you can disentangle the errors. Frank =================== #6 Patrick Bultinck You were not wrong. The term Fermi correlation (a term I prefer over Fermi repulsion) refers to the correlation due to the antisymmetry of the single slater determinant. At 08:05 17/06/2002 -0400, you wrote: >2002 June 17 > >Re "Fermi repulsion": that should have been Pauli repulsion, of course >(related to the Pauli exclusion principle). > >E. Lewars [Since the Fermi hole is an avoided region around an electron _A_ for electrons of the same spin as _A_, I thought a better name for the *cause* of the hole might be Pauli repulsion. --EL] ========= ========= =======