From owner-chemistry@ccl.net Wed Oct 20 04:14:00 2010 From: "Andreas Klamt klamt__cosmologic.de" To: CCL Subject: CCL: COSMOtherm training course at COSMOlogic Message-Id: <-42976-101020035255-25571-JXALAelqc2I1ZAonizTumw]*[server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Wed, 20 Oct 2010 09:52:44 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt__cosmologic.de] Dear CCLers, on Dec. 7, 2010 we are organizing the next free COSMOtherm training course in our offices in Leverkusen. It will cover the basics of COSMO-RS theory and a variety of practical applications to fluid phase thermodynamics calculations. The course starts at 10 a.m. and ends about 4:30 p.m. If you are interested please register under reinisch~!~cosmologic.de Best regards Andreas -- PD. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH& Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt~!~cosmologic.de web www.cosmologic.de HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Wed Oct 20 08:25:00 2010 From: "Guntram Schmidt guntram.schmidt##chemie.uni-halle.de" To: CCL Subject: CCL: Assignment of IR-spectra Message-Id: <-42977-101019180244-31881-MTxAZt+X4LwM6c4pQFPJpA||server.ccl.net> X-Original-From: "Guntram Schmidt" Date: Tue, 19 Oct 2010 18:02:42 -0400 Sent to CCL by: "Guntram Schmidt" [guntram.schmidt a chemie.uni-halle.de] Dear CCLers, I want to assign measured IR-spectra to calculated frequencies. Is there a software to do/automate this? The standard softwares seem to be only capable of displaying the computed spectra without the possibility to add another (measured) spectrum. And if not (which means, I have to use spreadsheet programs to do the assignment), is there a standard way to save those assignments? Some kind of file, where one can store both spectra and the (possible) assignment? And last but not least: Is there a way of denoting the modes in a comprehensible way? Using naming conventions like "bending mode of COOH" will become akward very fast - especially when dealing with multifunctional molecules and coupled vibrations... Thanks a lot for hints (maybe there is a paper dealing with this out there, which I missed on my search), Guntram From owner-chemistry@ccl.net Wed Oct 20 09:00:00 2010 From: "Deepak Ojha dojha,iitk.ac.in" To: CCL Subject: CCL: Applications of Brillouin Theorem Message-Id: <-42978-101020015245-24013-qPJQZTh3jhbG9rk2o3T/+w,,server.ccl.net> X-Original-From: "Deepak Ojha" Date: Wed, 20 Oct 2010 01:52:44 -0400 Sent to CCL by: "Deepak Ojha" [dojha|iitk.ac.in] Hi All I have to submit a report on the Brillouin Theorem for which i am looking at some possible applications, limitations of it.If any of you can help me with some reference of any particular publication(texts dont go in details) it would be very kind of you. From owner-chemistry@ccl.net Wed Oct 20 09:35:01 2010 From: "Sirous Yurdkhani sirous.yurdkhani- -gmail.com" To: CCL Subject: CCL:G: Ghost atom in gaussian03 Message-Id: <-42979-101020035959-31179-SQEuBYiW4LDn6Qq8iqMLhw=-=server.ccl.net> X-Original-From: "Sirous Yurdkhani" Date: Wed, 20 Oct 2010 03:59:51 -0400 Sent to CCL by: "Sirous Yurdkhani" [sirous.yurdkhani/./gmail.com] I have got some problems, I want to learn more about ghost atom, and how we can use and run a system included ghost atom in G03. I read the manual carefully but could not find useful informations to run. Could you please describe the role of ghost atom in calculation and its advantage(s) in calculations? Could you please send me an input file as example? It would be very grateful if you answer my request. Best regards -- Sirous Yourdkhani PhD student of Physical Chemistry Tarbiat Modares University Jalal Al-Ahmad Highway, Tehran, Iran email: Sirous.Yurdkhani!A!gmail.com From owner-chemistry@ccl.net Wed Oct 20 10:13:00 2010 From: "Jens Spanget-Larsen spanget=-=ruc.dk" To: CCL Subject: CCL:G: Anharmonic analysis for an oblate symmetric top? Message-Id: <-42980-101020085453-11563-6HI1k07vMNp7Ix5iu0+55Q---server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Wed, 20 Oct 2010 14:54:44 +0200 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget._+_.ruc.dk] Dear CCL! I performed with G09 a freq=anharmonic calculation on 1,3,5-triacetyl-2,4,6-trihydroxybenzene, an oblate symmetric top with C3h symmetry. The harmonic results are OK, but the anharmonic calculation finishes with ridiculous results; see edited output file: http://akira.ruc.dk/~spanget/Anharm/TriacetylTrihydroxyBenzene/tathb.prn I know from G03 that freq=anharmonic will not perform on a spherical symmetric top. This is stated in the output file and the anharmonic analysis is aborted. But in the present case, my (lengthy!) calculation ran on without any messages and produced a normal looking output (with absurd wavenumbers. Will freq=anharmonic not work on an oblate symmetric top? Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget_+_ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ From owner-chemistry@ccl.net Wed Oct 20 13:56:00 2010 From: "Jamin Krinsky jamink-$-berkeley.edu" To: CCL Subject: CCL:G: Ghost atom in gaussian03 Message-Id: <-42981-101020135150-15882-tsn3Rn5KEmrdN+53KUWytw . server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 20 Oct 2010 10:51:39 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink[]berkeley.edu] Dear Sirous, Ghost atoms are primarily used for doing counterpoise calculations, which involve calculating a fragment of a molecule (or "supermolecule") using the basis functions of the whole molecule, to correct for basis set superposition error (BSSE). This error occurs when the two fragments appear to be more strongly interacting than they should be, because the "adduct" is artificially stabilized because each fragment can use basis functions from the other fragment. This effect vanishes in the limit of an infinite basis, and the counterpoise calculation is generally only really worthwhile in DFT if you are using a small basis set. It also overestimates the BSSE. So, if you need to do this kind of calculation you can search the literature for those keywords to get an idea of exactly how and when to use the method (or maybe someone else here wants to go into more detail). But to answer your question, in normal calculations you don't need ghost atoms. Look at the end of the "Molecular Specifications" section of the G03 manual for input instructions. Hope this helps, Jamin On Wed, Oct 20, 2010 at 12:59 AM, Sirous Yurdkhani sirous.yurdkhani- -gmail.com wrote: > > Sent to CCL by: "Sirous  Yurdkhani" [sirous.yurdkhani/./gmail.com] > I have got some problems, I want to learn more about ghost atom, and how we can use and run a system included ghost atom in G03. I read the manual carefully but could not find useful informations to run. > Could you please describe the role of ghost atom in calculation and its advantage(s) in calculations? > Could you please send me an input file as example? > It would be very grateful if you answer my request. > > Best regards > > -- > > Sirous Yourdkhani > PhD student of  Physical Chemistry > Tarbiat Modares University > Jalal Al-Ahmad Highway, Tehran, Iran > email: Sirous.Yurdkhani a gmail.com>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > >