From owner-chemistry@ccl.net Sun Jan 28 10:15:03 2007 From: "Neeraj Misra misraneeraj ~ gmail.com" To: CCL Subject: CCL:G: organomettalic Message-Id: <-33464-070128052155-13545-FdeTEabSUI0c6gme4nr9KQ]![server.ccl.net> X-Original-From: "Neeraj Misra" Date: Sun, 28 Jan 2007 05:20:52 -0500 Sent to CCL by: "Neeraj Misra" [misraneeraj]-[gmail.com] Dear CCL'ers I would be thankful if any one of you could tell me is it possible to carry out frequency calculations on an Organoantimony molecule having 53 atoms excluding hydrogen atoms.I am using Gaussian 03W and have limited computational power.If I include hydrogen atoms also, then it becomes 90 atom molecule which would not be feasible by gaussian 03 W, so what do you suggest should i go for semi empirical calculations instead of ab initio(HF,DFT). Another thing which I want to know that How can one calculate the rms deviation of the computed frequencies as compared with experimental values in a Gaussian 03W calculation. Any help shall be acknowledged. neeraj From owner-chemistry@ccl.net Sun Jan 28 15:25:00 2007 From: "Trond Saue tsaue[A]chimie.u-strasbg.fr" To: CCL Subject: CCL: Cartesian to Spherical Harmonics inter-conversion? Message-Id: <-33465-070126184739-27477-8P6nObCXv/bTxqoOoS+H7g,+,server.ccl.net> X-Original-From: Trond Saue Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 26 Jan 2007 23:48:58 +0100 MIME-Version: 1.0 Sent to CCL by: Trond Saue [tsaue _ chimie.u-strasbg.fr] The book "Molecular Electronic Structure Theory", by Trygve Helgaker, Poul Jørgensen and Jeppe Olsen gives formulas to any order. Best regards, Trond Saue -- Trond SAUE Institut de Chimie de Strasbourg UMR 7177 CNRS/Université Louis Pasteur Institut Le Bel 4, rue Blaise Pascal 67000 STRASBOURG tél: +33(0)3 90 24 13 01 fax: +33(0)3 90 24 15 89 Email: tsaue#,#chimie.u-strasbg.fr Web: http://quantique.u-strasbg.fr/saue/saue DIRAC: http://dirac.chem.sdu.dk/ -------------------------------------------- Mail sent through IMP: http://horde.org/imp/ From owner-chemistry@ccl.net Sun Jan 28 22:53:00 2007 From: "Topper, Robert rtopper : monmouth.edu" To: CCL Subject: CCL: ECCC11 Awards and Upcoming Abstract Deadline Message-Id: <-33467-070128052155-1234-FSqD4SAz9N5P78lY9Rgryg:_:server.ccl.net> X-Original-From: "Topper, Robert" Sent to CCL by: "Topper, Robert" [rtopper**monmouth.edu] Dear colleagues, We are very pleased to announce that Scientific Computing and Modeling (http://www.scm.com) has offered to sponsor the ECCC11 Awards Program. This program recognizes outstanding presentations in the conference. In addition to the honor of being selected, the principal author of presentations judged to have outstanding scientific merit and those which make innovative use of web and multimedia technologies will be eligible to receive a one-year academic license to ADF, the universal density functional package for chemists (some other restrictions apply; for example, current ADF licensees are not eligible for the software although they are of course eligible to be recognized as an award winner). We would of course welcome support for the awards program from other parties who wish to support the ECCC. The deadline for abstracts has been extended to January 31, which unfortunately must be a final deadline. Please log on to http://eccc.monmouth.edu. Remember, registration and participation in ECCC11 is completely free. At this writing 24 abstracts have been submitted. Best wishes, Robert Topper, Monmouth University Olga Dmitrenko, University of Delaware Co-Chairs, ECCC11