From chemistry-request@server.ccl.net Tue Sep 3 16:28:15 2002 Received: from ultra3000.ifqsc.sc.usp.br ([143.107.228.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g83KSB313165 for ; Tue, 3 Sep 2002 16:28:12 -0400 Received: from floyd (floyd.ifqsc.sc.usp.br [143.107.228.51]) by ultra3000.ifqsc.sc.usp.br (8.11.0/8.11.0) with SMTP id g83KYA021079 for ; Tue, 3 Sep 2002 17:34:10 -0300 Message-ID: <001d01c25387$c79c6100$33e46b8f@if.sc.usp.br> From: "Alexandre Suman de Araujo" To: References: <20020717093630.A5976@ks.uiuc.edu> Subject: Database of Force Field Parameters. Date: Tue, 3 Sep 2002 17:23:32 -0300 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 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 I'm looking for force field parameters for Pb ion but I couldn't find anything(until now). I'd like to know if exist some database of these parameters for diverse type of atoms. If someone knows where I can find Pb ion parameters I'd be very glad. Thanks! []'s Alexandre Suman de Araujo IFSC - USP - São Carlos UIN: 6194055 From chemistry-request@server.ccl.net Tue Sep 3 13:20:37 2002 Received: from dqf.ufpe.br ([150.161.5.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g83HKY308841 for ; Tue, 3 Sep 2002 13:20:35 -0400 Received: from npd.ufpe.br ([150.161.5.191]) by dqf.ufpe.br (8.11.4/8.11.4) with ESMTP id g83Grxr12149 for ; Tue, 3 Sep 2002 13:53:59 -0300 Message-ID: <3D74EF93.7CBCA5C9@npd.ufpe.br> Date: Tue, 03 Sep 2002 14:21:23 -0300 From: Ricardo Longo X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Experimental Triplet Energies References: <000b01c22307$679d4ae0$655d84d3@b159504364> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I would appreciate if someone could point me to references with experimental results for triplet excited state energies of organic molecules, particularly, beta-diketones, sulfoxide, sulfones, ketone-sulfoxides, etc. Cheers, Ricardo -- Ricardo Luiz Longo Departamento de Qu?mica Fundamental - Universidade Federal de Pernambuco Tel: +55 81 3271 8440 (Ext. 5017) // Fax: +55 81 3271 8442 e-mail: longo@npd.ufpe.br // Home-page: www.dqf.ufpe.br/~rl --   From chemistry-request@server.ccl.net Tue Sep 3 14:43:26 2002 Received: from wrzx35.rz.uni-wuerzburg.de ([132.187.3.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g83IhP310804 for ; Tue, 3 Sep 2002 14:43:26 -0400 Received: from wrzx34.rz.uni-wuerzburg.de (wrzx34.rz.uni-wuerzburg.de [132.187.3.34]) by wrzx35.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.05) with ESMTP id UAA00483 for ; Tue, 3 Sep 2002 20:43:21 +0200 (MET DST) Received: from localhost (localhost [127.0.0.1]) by wrzx34.rz.uni-wuerzburg.de (Postfix) with ESMTP id E9473239F9 for ; Tue, 3 Sep 2002 20:43:20 +0200 (CEST) Received: from wrzx07.rz.uni-wuerzburg.de (wrzx07.rz.uni-wuerzburg.de [132.187.1.7]) by wrzx34.rz.uni-wuerzburg.de (Postfix) with ESMTP id D5FD7236D6 for ; Tue, 3 Sep 2002 20:43:20 +0200 (CEST) Received: from wocx51.chemie.uni-wuerzburg.de (wocx51.chemie.uni-wuerzburg.de [132.187.64.51]) by wrzx07.rz.uni-wuerzburg.de (Postfix) with ESMTP id C83222F8 for ; Tue, 3 Sep 2002 20:43:20 +0200 (CEST) Received: from wocd21 (wocd21.chemie.uni-wuerzburg.de [132.187.64.121]) by wocx51.chemie.uni-wuerzburg.de (SGI-8.9.3/8.9.3/uniwue-M-1.0) with SMTP id UAA11304 for ; Tue, 3 Sep 2002 20:43:19 +0200 (MESZ) From: Christian Rummey To: chemistry@ccl.net Date: Tue, 03 Sep 2002 20:41:15 +0200 X-Priority: 3 (Normal) Message-Id: Subject: povray CoMFA field plots MIME-Version: 1.0 Content-Type: text/plain; charset="windows-1252" X-Mailer: Opera 6.04 build 1135 X-Virus-Scanned: by AMaViS (Rechenzentrum Universitaet Wuerzburg) Hi all, I wonder if anyone has managed to povray the comfa /comsia plots from sybyl. the fields can be exportet, but I am not an expert on creating/using pov-files. Any ideas? c. Christian Rummey, Dipl. Chem. Institut fuer Organische Chemie, Universitaet Wuerzburg http://www-organik.chemie.uni-wuerzburg.de/~rummey/ mailto:rummey@chemie.uni-wuerzburg.de From chemistry-request@server.ccl.net Tue Sep 3 02:10:54 2002 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g836Ai317511 for ; Tue, 3 Sep 2002 02:10:47 -0400 Received: (from apache@localhost) by jubilantbiosys.com (8.11.6/8.11.6) id g836Aqx24805; Tue, 3 Sep 2002 11:40:52 +0530 Date: Tue, 3 Sep 2002 11:40:52 +0530 Message-Id: <200209030610.g836Aqx24805@jubilantbiosys.com> X-Authentication-Warning: jubilantbiosys.com: apache set sender to parthi.s@jubilantbiosys.com using -f From: "parthi.s" To: chemistry@ccl.net Subject: Image to molecular structure X-Mailer: Open WebMail X-OriginatingIP: 192.168.1.56 (parthi.s) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Dear CClers: Is there any program that can convert an image of a molecular structure (gif, jpeg) to molecular structure in some formats like mol2, smiles, car, xyz and so on. I am sure there would have been some attempt to scan the molecular structures from journals/patents and convert them in some formats. Any information in this line would be appreciated. I will summarise the responses. Thanks and Regards S. Parthiban Jubilant Biosys Ltd. (http://www.jubilantbiosys.com) #18, SJM Towers, 4th Floor Sheshadri Road, Gandhinagar Bangalore 560 009 INDIA Tel: 220 7301 to 220 7309 Fax: 220 7310 From chemistry-request@server.ccl.net Mon Sep 2 12:44:16 2002 Received: from uni-kl.de ([131.246.137.52]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g82GiF318716 for ; Mon, 2 Sep 2002 12:44:15 -0400 Received: from mailgate1.uni-kl.de (mailgate1.uni-kl.de [131.246.120.5]) by uni-kl.de (8.12.4/8.12.4) with ESMTP id g82GiEIR004684 for ; Mon, 2 Sep 2002 18:44:15 +0200 (MET DST) Received: from localmail.localdomain ([127.0.0.2]) by mailgate1.uni-kl.de (MailMonitor for SMTP v1.2.0 Beta2) ; Mon, 2 Sep 2002 18:44:14 +0200 (CEST) Received: from aixs1.rhrk.uni-kl.de (exim@aixs1.rhrk.uni-kl.de [131.246.137.3]) by mailgate1.uni-kl.de (8.12.5/8.12.5) with ESMTP id g82GiEMX028393 for ; Mon, 2 Sep 2002 18:44:14 +0200 Received: from aixd1.rhrk.uni-kl.de ([131.246.137.210] ident=exim) by aixs1.rhrk.uni-kl.de with esmtp (Exim 4.04) id 17luJC-000BUi-00 for CHEMISTRY@server.ccl.net; Mon, 02 Sep 2002 18:44:14 +0200 Received: from gerwalin (helo=localhost) by aixd1.rhrk.uni-kl.de with local-esmtp (Exim 3.03 #5) id 17luJB-000ReQ-00 for CHEMISTRY@server.ccl.net; Mon, 02 Sep 2002 18:44:13 +0200 Date: Mon, 2 Sep 2002 18:44:13 +0200 (MES) From: Elmar Gerwalin To: CHEMISTRY@server.ccl.net Subject: How use g98 and linda ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I'm trying to start a parallel gaussian job using linda, but don't know exactly what to do. My system: - g98, rev a9 - LINUX-PC-CLuster - linda.rpm (evaluation version) - ssh connection between nodes - linda has been "patched" to use ssh (tested with the linda test programs "ping" and "hello") What I (can) do: - %nproc=2 in the input - how to start g98: - should I use g98 or g98l < input ? - what about ntsnet-options Using g98l starts the *.exel-files, but: ntsnet: using executable file /bla/g98/linda-exe/l502.exel ntsnet: trying to schedule 0 workers ntsnet: scheduled a total of 0 workers this doesn't like like a parallel run. And: the *.exel files seem to be much faster then the (serial) *.exe (suggested by the "job cpu time" entry in the output) I'd be very glad if someone could help me. Bye Elmar ============================================================== Elmar Gerwalin , University of Kaiserslautern, Germany gerwalin@rhrk.uni-kl.de (soon: ) http://www.rhrk.uni-kl.de/~gerwalin ============================================================== From chemistry-request@server.ccl.net Tue Sep 3 02:09:11 2002 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8368W317412 for ; Tue, 3 Sep 2002 02:09:08 -0400 Received: (from apache@localhost) by jubilantbiosys.com (8.11.6/8.11.6) id g8368d324734; Tue, 3 Sep 2002 11:38:39 +0530 Date: Tue, 3 Sep 2002 11:38:39 +0530 Message-Id: <200209030608.g8368d324734@jubilantbiosys.com> X-Authentication-Warning: jubilantbiosys.com: apache set sender to parthi.s@jubilantbiosys.com using -f From: "parthi.s" To: chemistry@ccl.net Subject: Image to molecular structure X-Mailer: Open WebMail X-OriginatingIP: 192.168.1.56 (parthi.s) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Dear CClers: Is there any program that can convert an image of a molecular structure (gif, jpeg) to molecular structure in some formats like mol2, smiles, car, xyz and so on. I am sure there would have been some attempt to scan the molecular structures from journals/patents and convert them in some formats. Any information in this line would be appreciated. I will summarise the responses. Thanks and Regards S. Parthiban Jubilant Biosys Ltd. (http://www.jubilantbiosys.com) #18, SJM Towers, 4th Floor Sheshadri Road, Gandhinagar Bangalore 560 009 INDIA Tel: 220 7301 to 220 7309 Fax: 220 7310 From chemistry-request@server.ccl.net Tue Sep 3 02:15:32 2002 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g836FQ317700 for ; Tue, 3 Sep 2002 02:15:30 -0400 Received: (from apache@localhost) by jubilantbiosys.com (8.11.6/8.11.6) id g836FUQ24949; Tue, 3 Sep 2002 11:45:30 +0530 Date: Tue, 3 Sep 2002 11:45:30 +0530 Message-Id: <200209030615.g836FUQ24949@jubilantbiosys.com> X-Authentication-Warning: jubilantbiosys.com: apache set sender to parthi.s@jubilantbiosys.com using -f From: "parthi.s" To: chemistry@ccl.net Subject: Image to molecular structure X-Mailer: Open WebMail X-OriginatingIP: 192.168.1.56 (parthi.s) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Dear CClers: Is there any program that can convert an image of a molecular structure (gif, jpeg) to molecular structure in some formats like mol2, smiles, car, xyz and so on. I am sure there would have been some attempt to scan the molecular structures from journals/patents and convert them in some formats. Any information in this line would be appreciated. I will summarise the responses. Thanks and Regards S. Parthiban Jubilant Biosys Ltd. (http://www.jubilantbiosys.com) #18, SJM Towers, 4th Floor Sheshadri Road, Gandhinagar Bangalore 560 009 INDIA Tel: 220 7301 to 220 7309 Fax: 220 7310 From chemistry-request@server.ccl.net Tue Sep 3 02:10:42 2002 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g836AY317490 for ; Tue, 3 Sep 2002 02:10:36 -0400 Received: (from apache@localhost) by jubilantbiosys.com (8.11.6/8.11.6) id g836AgE24797; Tue, 3 Sep 2002 11:40:42 +0530 Date: Tue, 3 Sep 2002 11:40:42 +0530 Message-Id: <200209030610.g836AgE24797@jubilantbiosys.com> X-Authentication-Warning: jubilantbiosys.com: apache set sender to parthi.s@jubilantbiosys.com using -f From: "parthi.s" To: chemistry@ccl.net Subject: Image to molecular structure X-Mailer: Open WebMail X-OriginatingIP: 192.168.1.56 (parthi.s) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Dear CClers: Is there any program that can convert an image of a molecular structure (gif, jpeg) to molecular structure in some formats like mol2, smiles, car, xyz and so on. I am sure there would have been some attempt to scan the molecular structures from journals/patents and convert them in some formats. Any information in this line would be appreciated. I will summarise the responses. Thanks and Regards S. Parthiban Jubilant Biosys Ltd. (http://www.jubilantbiosys.com) #18, SJM Towers, 4th Floor Sheshadri Road, Gandhinagar Bangalore 560 009 INDIA Tel: 220 7301 to 220 7309 Fax: 220 7310 From chemistry-request@server.ccl.net Mon Sep 2 11:00:45 2002 Received: from mail2.zrz.tu-berlin.de ([130.149.4.14]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g82F0i525284 for ; Mon, 2 Sep 2002 11:00:45 -0400 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.36) for id 17lsgx-0005hv-00; Mon, 02 Sep 2002 17:00:39 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.169.143]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.36) for id 17lsgx-0002au-00; Mon, 02 Sep 2002 17:00:39 +0200 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de (Unverified) Message-Id: Date: Mon, 2 Sep 2002 17:00:43 +0200 To: chemistry@ccl.net From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Conference announcement: REHE 2003 Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g82F0j525290 ====================================================================== "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY" (satellite meeting to the ICQC 2003 in Bonn) Berlin (Germany), July 28-30, 2003 ANNOUNCEMENT AND CALL FOR PAPERS ====================================================================== Dear colleague, as a satellite meeting to the International Congress in Quantum Chemistry (ICQC), there will be a symposium on "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY" to be held in Berlin, July 27-30, 2003, at the Technical University. ========================= The date is chosen such that it might be most convenient for those of you who attend the main meeting, the ICQC 2003 in Bonn, July 20-26, 2003. The scientific program starts monday morning, July 28, 2003 and ends at wednesday, July 30, 2003 after lunch. This gives room for five sessions which will have their emphasis on 1. Quantum chemistry of heavy- and superheavy element compounds 2. Relativistic quantum chemistry for increasingly large systems 3. Relativistic calculation of molecular properties 4. Relativistic density functional methods 5. Approximate relativistic Hamiltonians If there is interest, I might organize an excursion an wednesday afternoon. The conference fee will be EUR 75, with a reduction to EUR 50 for students up to the age of 30. It is of great help for me if you would reply to this letter indicating the probability that you attend the conference (5% -- 33% -- 67% -- 95%) and that you contribute a poster/talk (see below). POSTERS AND CONTRIBUTED TALKS ============================= Poster contributions covering all aspects of relativistic quantum chemistry are welcome. There will be three invited (main) talks in each session, leaving room for two contributed (shorter) talks which will be selected from the poster contributions. INFORMATION ON THE WEB ====================== A web page has been set up, http://www.chemie.tu-berlin.de/REHE2003 While this page is not over-specific at the moment, more information will be added until the end of october. PLEASE CIRCULATE THIS MESSAGE ALSO TO OTHER INTERESTED COLLEAGUES! +---------------------------------+----------------------------------+ | 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 | +---------------------------------+----------------------------------+ From chemistry-request@server.ccl.net Mon Sep 2 10:53:10 2002 Received: from web21109.mail.yahoo.com ([216.136.227.111]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g82Er9519783 for ; Mon, 2 Sep 2002 10:53:10 -0400 Message-ID: <20020902145309.70123.qmail@web21109.mail.yahoo.com> Received: from [193.205.210.2] by web21109.mail.yahoo.com via HTTP; Mon, 02 Sep 2002 16:53:09 CEST Date: Mon, 2 Sep 2002 16:53:09 +0200 (CEST) From: =?iso-8859-1?q?Michele=20Lunelli?= Subject: SCIPCM calculation error in g98 To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I'm trying to do a B3LYP/6-311+G(2d,p) SCRF calculation in g98W, using the SCIPCM method, with water as solvent, but the program stop giving the following mnessage: WARNING! Serious error in surface integrals. It is probable that some of the solute is outside the cavity and/or parts of the cavity surface cannot be reached from the origin. Try more integration points or a different set of integration origins. Surface Problems in SciFoc Error termination via Lnk1e in C:\Programmi\G98W\l502.exe. I tried to change the isodensity value from 0.0004 (the default) to 0.0003 but the result didn't change. I also tried to increse the tesserae number from 60 to 80, but I obtained the following message: A solvent integration origin lies outside the cavity! Error termination via Lnk1e in C:\Programmi\G98W\l502.exe. Could somebody give me some hint about this kind of errors and how to solve them? Thank you very much, Michele ______________________________________________________________________ Yahoo! Musica: notizie, recensioni, classifiche, speciali multimediali http://it.yahoo.com/mail_it/foot/?http://it.music.yahoo.com/ From chemistry-request@server.ccl.net Tue Sep 3 21:29:37 2002 Received: from mail.staff.site.ntu.edu.au ([138.80.69.54]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g841Ta331216 for ; Tue, 3 Sep 2002 21:29:36 -0400 Received: from mail.staff.site.ntu.edu.au ([138.80.49.23]) by mail.staff.site.ntu.edu.au with Microsoft SMTPSVC(5.0.2195.5329); Wed, 4 Sep 2002 10:59:33 +0930 Received: by mail.staff.site.ntu.edu.au (sSMTP sendmail emulation); Wed, 4 Sep 2002 10:59:01 +0930 Date: Wed, 4 Sep 2002 10:59:01 +0930 From: Brian Salter-Duke To: Comp Chem List Subject: Localised Kohn-Sham orbitals Message-ID: <20020904012901.GA900@BSALTERDUKE1> Mail-Followup-To: Comp Chem List Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.3.99i X-OriginalArrivalTime: 04 Sep 2002 01:29:34.0190 (UTC) FILETIME=[864750E0:01C253B2] Is the Kohn-Sham DFT energy and electron density (as generated for example by Gaussian98 using BLYP or other functionals) invariant to a unitary transformation of the Kohn-Sham orbitals to localised orbitals by any or all of the standard methods, in the same way that the Hartree-Fock wavefunction is invariant to unitary transformations of the Hartree-Fock orbitals? I will summarise if this turns out to be an interesting question. Regards, Brian. -- Brian Salter-Duke (Brian Duke) b_duke@octa4.net.au Honorary Fellow in Chemistry, NT University, Darwin, NT 0909, Australia. Post: Box 1028, Humpty Doo, NT 0836, Australia. Phone 08-89881600. Fax 08-89881302. http://www.octa4.net.au/linden/brian/