From chemistry-request@server.ccl.net Fri Jul 7 14:55:05 2000 Received: from ned1.sims.nrc.ca (ned1.sims.nrc.ca [132.246.108.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA15005 for ; Fri, 7 Jul 2000 14:55:05 -0400 Received: from fm6 (fm6.sims.nrc.ca [132.246.100.170]) by ned1.sims.nrc.ca (8.8.8/8.8.8) with SMTP id OAA01602 for ; Fri, 7 Jul 2000 14:55:05 -0400 (EDT) Message-ID: <002b01bfe844$e2e14ee0$aa64f684@sims.nrc.ca> From: "Hongbin Du" To: Subject: Q: AIM analysis (Delocalization index) Date: Fri, 7 Jul 2000 14:55:08 -0400 Organization: Steacie Institute for Molecular Sciences MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4029.2901 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4029.2901 Dear CClers, I am trying to calculate the delocalization index using AIMPAC preograms, which is formulated as: F(A,B)=F(B,A)=-sum{sum[Sij(A)Sij(B)]}, where Sij(A) is the corresponding atomic overlap matrix given by the PROAIM program. Does anybody know what is the format for the matrix, i.e. how to read the following matrix for example (using Fortran Language)? The Atomic Overlap Matrix Restricted Closed-Shell Wavefunction 0.000000 0.000000 0.000000 -0.000005 -0.000003 0.500000 -0.000005 -0.000003 0.500000 0.500000 .................................. I would appreciate your help. Hongbin From chemistry-request@server.ccl.net Fri Jul 7 16:03:00 2000 Received: from shiva.hunter.cuny.edu (shiva.hunter.cuny.edu [146.95.128.96]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA15464 for ; Fri, 7 Jul 2000 16:03:00 -0400 Received: from shiva (shiva [146.95.128.96]) by shiva.hunter.cuny.edu (8.9.3/8.9.3) with ESMTP id QAA03614; Fri, 7 Jul 2000 16:03:17 -0400 (EDT) Date: Fri, 7 Jul 2000 16:03:16 -0400 (EDT) From: AM To: Computational Chemistry List cc: Alan.Shusterman@directory.reed.edu, Artem Masunov Subject: RE: Are atoms spherical? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII If you look at VdW contacts between atoms in molecular crystals, atoms are NOT spherical (especially Cl and Br). There are papers analyzing this phenomenon, e.g. Nyburg, 1987. On details and more refs. see "Geometric characteristics of Halogen...Halogen intermolecular contacts in organic crystals" A.E.Masunov, P.M.Zorky Russ.J.Phys.Chem. 1992, 66(1), 31-35 HTH Artem From: Alan.Shusterman@directory.reed.edu (Alan Shusterman) 30 Jun 2000 17:35:21 PDT Subject: Are atoms spherical? Programs like Spartan produce nonspherical isodensity surface for many atoms (for example, any of the halogens). I woul like to know if this outcome is physically reliable, i. ., are only some atoms spherical? I can see why the computational programs yield nonspherical electro density distributions. This is because a UHF or UDFT calculatio on fluorine (5 valence p electrons) assigns 2 electrons t p_x, 2 electrons to p_y, but only 1 electron to p_z. Bu is this physically realistic? I'll summarize answers after July 4th. -Alan ==== Alan Shusterman Department of Chemistry Reed College Portland, OR __ ___________ Artem.Masunov@usa.net;tel 212-650-7792;fax877-280-5146 / \ / __ __ \ Ph.D., Research Associate, Computational Biophys.Chem. / \/\ \ \ \ \ \ Chemistry Department, City College, City U. of NY / /\ \ \ \ \ \ \ \ J-1325, Convent Ave at 138 Str, New York, NY 10038 / ____ \ \ \ \ \ \ \ --------------------------------------------------- /__/\ _/\ _\ \ _\ \ _\ \ _\ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE \ _\/ \/__/\ __/\ __/\ __/ WHO THINK THEY TALK SENSE -- ROBERT FROST From chemistry-request@server.ccl.net Fri Jul 7 16:19:36 2000 Received: from facepe.dqf.ufpe.br (root@facepe.dqf.ufpe.br [150.161.5.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA15631 for ; Fri, 7 Jul 2000 16:19:14 -0400 Received: from npd.ufpe.br (pipa.dqf.ufpe.br [150.161.5.24]) by facepe.dqf.ufpe.br (8.9.3/8.8.7) with ESMTP id RAA03223 for ; Fri, 7 Jul 2000 17:21:41 -0300 Message-ID: <39663C17.AF4F2341@npd.ufpe.br> Date: Fri, 07 Jul 2000 17:22:47 -0300 From: Gerd Bruno Rocha X-Mailer: Mozilla 4.72 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Dipole moment integrals Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I am looking for analytic expressions of atomic dipole moment integrals of the form where nl and n'l' represent hydrogen-type orbitals or Slater-type orbitals. Do any of you know a reference conatining such expressions? Thank you in advance, Gerd Bruno Rocha From chemistry-request@server.ccl.net Fri Jul 7 17:51:51 2000 Received: from gate.pnl.gov (gate.pnl.gov [130.20.64.137]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA16414 for ; Fri, 7 Jul 2000 17:51:37 -0400 Received: from CONVERSION-DAEMON by pnl.gov (PMDF V5.2-32 #35482) id <01JRHMQNGUW08WXT0U@pnl.gov> for CHEMISTRY@ccl.net; Fri, 7 Jul 2000 14:49:28 PDT Received: from pnlmse1.pnl.gov ([130.20.128.21]) by pnl.gov (PMDF V5.2-32 #35482) with ESMTP id <01JRHMQL7XF28Y6P59@pnl.gov> for CHEMISTRY@ccl.net; Fri, 07 Jul 2000 14:49:19 -0700 (PDT) Received: by PNLMSE1.pnl.gov with Internet Mail Service (5.5.2448.0) id <3M8L3VQS>; Fri, 07 Jul 2000 14:49:19 -0700 Content-return: allowed Date: Fri, 07 Jul 2000 14:49:17 -0700 From: "Feller, David F" Subject: A Revised (and Shortened) EMSL Ab Initio Benchmark Report To: "'CCL (Ohio State)'" Message-id: <6DBB005AF9DDD31193030008C7A49DC830711A@pnlmse8.pnl.gov> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2448.0) Content-type: text/plain; charset="windows-1252" Over the past 7 years, we have published an Ab Initio Benchmark Report, originally as a hardcopy document and later via the web. The goal of the previous editions was quite ambitious. We compared a fairly wide variety of applications and hardware platforms using a common set of calculations. Unfortunately, the necessary level of effort could not be sustained, so that the last version of the report was in June, 1997. (see http://www.emsl.pnl.gov:2080/docs/tms/abinitio/cover.html) We have recently had an opportunity to benchmark a number of single and dual processor workstations, including some based on the Intel Pentium and AMD Athlon processors. Although the associated data is much more restricted than the information in our previous reports, e.g. only one application (Gaussian 98) was used, we felt that people might still find the information of some use. All of the data was obtained with locally purchased copies of Gaussian executables, i.e. G98 was not "tweaked" in any way in order to obtain the optimal performance from each box. Please see http://www.emsl.pnl.gov:2080/docs/tms/abinitio-v4/cover.html. David Feller | d3e102@emsl.pnl.gov Environmental Molecular Sciences Lab., K8-91| Box 999 Pacific Northwest National Laboratory | Richland, WA 99352 | Fax: 509-375-6631