From chemistry-request@ccl.net Thu Oct 2 03:49:05 2003 Received: from shiva.jussieu.fr (shiva.jussieu.fr [134.157.0.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h927mX59015888 for ; Thu, 2 Oct 2003 03:48:34 -0400 Received: from ds10.itodys.jussieu.fr (ds10.itodys.jussieu.fr [134.157.24.13]) by shiva.jussieu.fr (8.12.10/jtpda-5.4) with ESMTP id h927mW4B063813 for ; Thu, 2 Oct 2003 09:48:33 +0200 (CEST) Received: by ds10.itodys.jussieu.fr (8.12.1/1.1.2.11/09Jul02-1200PM) id h927mWYn308963; Thu, 2 Oct 2003 09:48:32 +0200 (MEST) Date: Thu, 2 Oct 2003 09:48:32 +0200 (MEST) From: Michel Petitjean Message-Id: <200310020748.h927mWYn308963:at:ds10.itodys.jussieu.fr> To: chemistry:at:ccl.net Subject: CCL:Entropy, call for papers X-Antivirus: scanned by sophie at shiva.jussieu.fr X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) To: chemistry:at:ccl.net Subj: CCL:Entropy, call for papers Dear CCL, Entropy, volume 5, issue 3, is released on http://www.mdpi.net/entropy As other MDPI journals (http://www.mdpi.net), Entropy is free for readers. Contributions dealing with entropy and related topics (thermodynamics, information theory,...) are welcome. Michel Petitjean Email: petitjean:at:itodys.jussieu.fr Editor-in-Chief of Entropy entropy:at:mdpi.org ITODYS (CNRS, UMR 7086) ptitjean:at:ccr.jussieu.fr http://petitjeanmichel.free.fr/itoweb.petitjean.html http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html From chemistry-request@ccl.net Thu Oct 2 00:07:45 2003 Received: from yangtze.hku.hk (yangtze.hku.hk [147.8.148.244]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9247C59009871 for ; Thu, 2 Oct 2003 00:07:13 -0400 Received: from localhost (alarry@localhost) by yangtze.hku.hk (8.11.6/8.9.3) with ESMTP id h924PQt20816 for ; Thu, 2 Oct 2003 12:25:26 +0800 Date: Thu, 2 Oct 2003 12:25:26 +0800 (HKT) From: Wong Lai Ho To: CHEMISTRY-.at.-ccl.net Subject: Question about density matrices in g98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear cclers, Do anyone know why some off-diagonal elements of some density matrices trucated to zero during SCF cycle in gaussian calculations? Here is an example of output file. Cm= Alpha MO coefficients at cycle 1. 1 2 3 4 1 -0.225856D+00 0.225856D+00 0.911792D+00 0.911792D+00 2 -0.537684D+00 0.537684D+00 -0.770242D+00 -0.770242D+00 3 0.225856D+00 0.225856D+00 0.911792D+00 -0.911792D+00 4 0.537684D+00 0.537684D+00 -0.770242D+00 0.770242D+00 P= Alpha density matrix at cycle 1. 1 2 3 4 1 0.510110D-01 2 0.121439D+00 0.289104D+00 3 0.000000D+00 0.000000D+00 0.510110D-01 4 0.000000D+00 0.000000D+00 0.121439D+00 0.289104D+00 According to P(i,j)=Sum[Cm(i,k)*Cm'(j,k)] k=1,...,No.of electrons/2 The (3,1) elments in density matrix P should be P(3,1)= Cm(3,1)*Cm'(1,1) k=1 (two electrons/2) =0.225856D+00*-0.225856D+00 =-0.510110D-01 Do I make something wrong above? Any comment will be appreciated. Larry From chemistry-request@ccl.net Thu Oct 2 01:47:34 2003 Received: from mx4.ust.hk (mx4.ust.hk [143.89.13.26]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h925kx59012971 for ; Thu, 2 Oct 2003 01:47:02 -0400 Received: from chz107 (chz107.ust.hk [143.89.53.152]) by mx4.ust.hk (8.12.10/8.12.10) with SMTP id h925kfb5047120 for ; Thu, 2 Oct 2003 13:46:42 +0800 (HKT) From: "Zhenyang Lin" To: Subject: Homolytic Bond Dissociation Energy of H2 Date: Thu, 2 Oct 2003 13:46:42 +0800 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 Importance: Normal X-Spam-Status: No, hits=3.1 required=7.0 tests=MSGID_GOOD_EXCHANGE,RCVD_IN_OSIRUSOFT_COM, X_OSIRU_OPEN_RELAY version=2.55 X-Spam-Level: *** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear All, I am interested in the accuracy of DFT calculations on the homolytic bond dissociation energy of H2. Can anyone point me to an article dealing with such a problem? Thank you for your attention. Best wishes, Zhenyang Lin/Chemistry/HKUST From chemistry-request@ccl.net Thu Oct 2 11:51:26 2003 Received: from mailserv.unb.ca (mailserv.unb.ca [131.202.3.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h92Fos59001151 for ; Thu, 2 Oct 2003 11:50:55 -0400 Received: from [131.202.166.40] (tibook.chem.unb.ca [131.202.166.40]) by mailserv.unb.ca (8.12.10/8.12.6) with ESMTP id h92Fogmc014230 for ; Thu, 2 Oct 2003 12:50:42 -0300 User-Agent: Microsoft-Entourage/10.1.4.030702.0 Date: Thu, 02 Oct 2003 12:50:37 -0300 Subject: CCL: algorithm for assigning bond orders from PDB file From: Ghislain Deslongchamps To: Message-ID: Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit X-MailScanner-Information: Please contact the ISP for more information X-UNB-VirusScanner: Found to be clean X-UNB-SpamDetails: not spam (whitelisted), SpamAssassin (score=0, required 5, SPAM_PHRASE_01_02, USER_AGENT) X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi, I'm looking for a simple algorithm to assign double and triple bonds in organic compounds from simple PDB files. I know that RasMol will display multiple bonds for PDB files that specify a given bond twice (or three times) in CONECT records. However, I'd like to identify such bonds from the cartesian coords only (no CONECT record). Thank you. Best Regards, Ghislain