From chemistry-request@www.ccl.net Tue Dec 15 08:13:47 1998 Received: from hera.math.uni.wroc.pl (hera.math.uni.wroc.pl [156.17.86.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA07651 Tue, 15 Dec 1998 08:13:22 -0500 (EST) Received: from wchuwr.chem.uni.wroc.pl [156.17.103.193] by hera.math.uni.wroc.pl with esmtp (Exim 1.70 #1) id 0zpuHg-0003uF-00; Tue, 15 Dec 1998 14:13:04 +0100 Received: from ICHUWR/SpoolDir by wchuwr.chem.uni.wroc.pl (Mercury 1.43); 15 Dec 98 14:11:49 MET Received: from SpoolDir by ICHUWR (Mercury 1.43); 15 Dec 98 14:11:46 MET From: "Adrian Radomir Jaszewski" Organization: University of Wroclaw (Chemistry) To: chemistry@www.ccl.net Date: Tue, 15 Dec 1998 14:11:39 MET Subject: EPR-2 and EPR-3 basis sets X-Confirm-Reading-To: "Adrian Radomir Jaszewski" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: <8134013B8A@wchuwr.chem.uni.wroc.pl> Dear CCLers, I know that EPR-2 basis set has been published in 'Recent Advances in Density Functional Methods' by Vincenzo Barone (edited by D. P. Chong); World Scientific, Singapore, 1995. Unfortunately, I haven't an access to this book. Vincenzo Barone has also published exponents and contraction coefficients of the EPR-3 basis set for hydrogen and carbon atom in J.Chem.Phys. 105 (24), 1996, p.11060. In this paper he gives additional exponents of diffuse s functions for non-hydrogen atoms in the EPR-2 basis set. I would like to know all exponents and contraction coefficient of the EPR-2 and EPR-3 basis sets for hydrogen, carbon, nitrogen and oxygen atoms (with exponents of diffuse functions). I will be very grateful for any information on this theme. Best regards, Adrain =============================================== Adrian R. Jaszewski Faculty of Chemistry UNIVERSITY OF WROCLAW 14 Joliot-Curie St. 50-383 Wroclaw Poland e-mail: adrian@wchuwr.chem.uni.wroc.pl ================================================ From chemistry-request@www.ccl.net Tue Dec 15 09:49:42 1998 Received: from moorea.uni-muenster.de (MOOREA.UNI-MUENSTER.DE [128.176.126.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA08793 Tue, 15 Dec 1998 09:49:41 -0500 (EST) Received: from localhost (chan@localhost) by moorea.uni-muenster.de (8.8.7/8.7.5) with ESMTP id OAA20794 for ; Tue, 15 Dec 1998 14:49:14 GMT Date: Tue, 15 Dec 1998 15:49:12 +0100 (MEZ) From: "Jerry C.C. Chan" To: CHEMISTRY@www.ccl.net Subject: electric field gradient unit In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CClers, In an old article [C. B. Harris, Inorg. Chem., vol 7, 1517 (1968)] the electric field gradient at the Co nucleus of (C5H5)2CoClO4 is reported as qzz = 5.85 x 10^15 esu/cm^3. Could anyone tell me how I can convert this quantity to the quadrupole coupling constant, e^2Qqzz, in MHz? The quadrupole moment of 59Co is 0.404 x 10^28 m^2. Many thanks, Jerry ****************************************************************** * Jerry Chun Chung CHAN chan@uni-muenster.de * * Universitaet Muenster phone: 0049-251-83-29156 * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ****************************************************************** From chemistry-request@www.ccl.net Tue Dec 15 12:57:55 1998 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA26440 Tue, 15 Dec 1998 12:57:54 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA02387 for chemistry@www.ccl.net; Tue, 15 Dec 1998 12:57:51 -0500 (EST) Date: Tue, 15 Dec 1998 12:57:51 -0500 (EST) From: "E. Lewars" Message-Id: <199812151757.MAA02387@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: CALCULATING A RATE COSTANT Tued 1998 Dec 15 Subject: Calculating rate constant Hello, Has anyone any suggestions for a fairly easy way to calculate a rate constant using Gaussian? I want to avoid the intricacies of RRKM theory and just get a k_rate accurate to within a factor of, say, 10. For example, consider HNC ---> HCN At some temp T HNC in, say, the gas phase (or nonpolar solvent?) has a certain halflife (=ln2/k_r). It's easy to calculate a good number for the activation energy, but what's a simple way to estimate a realistic k_r (and thus t_1/2)? Thanks E. Lewars ================ From chemistry-request@www.ccl.net Tue Dec 15 13:17:15 1998 Received: from euch4e.chem.emory.edu (euch4e.chem.emory.edu [170.140.59.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA28344 Tue, 15 Dec 1998 13:17:14 -0500 (EST) Received: from euch4e.chem.emory.edu ([170.140.49.160]) by euch4e.chem.emory.edu (AIX4.2/UCB 8.7/8.7) with ESMTP id NAA44800 for ; Tue, 15 Dec 1998 13:17:23 -0500 (EST) Message-ID: <36769AF4.AE3E6E34@euch4e.chem.emory.edu> Date: Tue, 15 Dec 1998 13:23:07 -0400 From: Maricel Reply-To: maricel@euch4e.chem.emory.edu Organization: Emory University X-Mailer: Mozilla 4.04 (Macintosh; I; PPC) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Re: electric field gradient unit Content-Type: text/plain; charset=us-ascii; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 7bit On Tue, 15 Dec 1998 15:49:12 +0100 (MEZ) Jerry wrote: > Dear CClers, > > In an old article [C. B. Harris, Inorg. Chem., vol 7, 1517 (1968)] the > electric field gradient at the Co nucleus of (C5H5)2CoClO4 is reported as > qzz = 5.85 x 10^15 esu/cm^3. Could anyone tell me how I can convert this > quantity to the quadrupole coupling constant, e^2Qqzz, in MHz? The > quadrupole moment of 59Co is 0.404 x 10^28 m^2. > > Many thanks, > Jerry > > ****************************************************************** > * Jerry Chun Chung CHAN chan@uni-muenster.de * > * Universitaet Muenster phone: 0049-251-83-29156 * > * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * > * Schlossplatz 4-7 * > * D-48149 Muenster * > * Germany * > ****************************************************************** > Dear Jerry, Please, notice that the whole expression for the nuclear quadrupolar coupling constant (NQCC) is X = e**2Qq/h (in frequency units) where h is Planck's constant (= 6.6260755 x 10E-34 J sec.), e is the electron charge (= 1.602188 x 10E-19 Coul = = 4.803242 x 10E-10 ESU), eQ is the nuclear electric quadrupole moment, and eq is the electric field gradient (EFG). It should be noted that your "qzz" (the largest principal component of the diagonalized EFG tensor) is already "eq" in the above expression. Having all these data into account, you will be able to easily convert the EFG into the NQCC tensor (in MHz) by applying the following conversion factor: 1 a.u. of qzz = e**(-1)a_o**(-2)E_h = = 9.71736 x 10E21 V m-2 = = 3.24136 x 1oE15 esu cm-3 (4 pi epsilon_o)**(-1) More details about the quantities of your interest and their conversion can be found in J. Chem. Phys. 1998, 109, 7176-7184. Hope it helps, Maricel **************************************************** Dr. Maricel Torrent, Research Associate * Present address: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atwood Hall, 1515 Pierce Drive, Atlanta, Georgia 30322, USA Phone: +1-404-727-6634 Fax: +1-404-727-7412 E-mail: maricel@euch4e.chem.emory.edu * Private address: 765-5 Houston Mill Road, N.E. Atlanta, Georgia 30329, USA Phone: +1-404-325-1011 **************************************************** From chemistry-request@www.ccl.net Tue Dec 15 16:59:06 1998 Received: from karplus0.harvard.edu (tammy.harvard.edu [128.103.92.198]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA20514 Tue, 15 Dec 1998 16:59:05 -0500 (EST) Received: from topanga.harvard.edu (topanga [128.103.92.179]) by karplus0.harvard.edu (8.8.2/8.8.2) with ESMTP id RAA07603; Tue, 15 Dec 1998 17:11:02 -0500 (EST) Received: from localhost (qiang@localhost) by topanga.harvard.edu (8.8.2/8.8.2) with SMTP id QAA02927; Tue, 15 Dec 1998 16:54:33 -0500 (EST) Date: Tue, 15 Dec 1998 16:54:33 -0500 (EST) From: Qiang Cui To: "E. Lewars" cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:CALCULATING A RATE COSTANT In-Reply-To: <199812151757.MAA02387@alchemy.chem.utoronto.ca> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 15 Dec 1998, E. Lewars wrote: > Tued 1998 Dec 15 > > Subject: Calculating rate constant > > Hello, > Has anyone any suggestions for a fairly easy way to calculate a rate constant > using Gaussian? I want to avoid the intricacies of RRKM theory and just get > a k_rate accurate to within a factor of, say, 10. For example, consider > > HNC ---> HCN > > At some temp T HNC in, say, the gas phase (or nonpolar solvent?) has a > certain halflife (=ln2/k_r). It's easy to calculate a good number for the > activation energy, but what's a simple way to estimate a realistic k_r (and > thus t_1/2)? First of all, you will need a reasonably accurate barrier height and reaction coordinate. I guess u will need to push your method a little bit to get it right for the particular HNC/HCN system, 'cause you are breaking the triple bond and electron correlation effect should be significant. But there should be enough data in the literature, 'cause it's one of the favorable system for people doing quantum dynamics. Read some paper from Prof. J. Bowman, who did CCSD(T) level PES and some complex L2 etc. as well. As to the isomeration rate constant, I guess a decent approach is VTST with semi-classical tunneling, 'cause tunneling should be significant for your system. You can also try the approximate instaton approach, which appear to be rather accurate as well for tunneling splittings and rate constant etc. Any way, POLYRATE and DOIT are the program packages for the above two approaches, respectively. Finally, as mentioned above, if you want to push the limit, do the quantum mechanical calculations. The paper by Bowman and co-workers should be very useful references. Good luck. > > Thanks > E. Lewars > ================ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: elewars@alchemy.chem.utoronto.ca > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > ___________________________________________________________________________ Qiang Cui Dept. of Chem. _ __..-;''`--/'/ /.',-`-. Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ 12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') (617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' (617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | Fax: (617)-496-3204 `-' | -| =|\_ \ |-' | http://yuri.harvard.edu/~qiang __/ /_..-' ` ),' // ((__.-'((___..-'' \__.' 805 Mt. Auburn Street Apt. 35 Watertown, MA 02472 (617)-926-6027 __________________________________________________________________________ From chemistry-request@www.ccl.net Mon Dec 14 09:30:39 1998 Received: from ex1.ncsa.uiuc.edu (ex1.ncsa.uiuc.edu [141.142.3.16]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA22986 Mon, 14 Dec 1998 09:30:39 -0500 (EST) Received: from mx1.ncsa.uiuc.edu (mx1.ncsa.uiuc.edu [141.142.3.15]) by ex1.ncsa.uiuc.edu (8.9.1a/8.9.1) with ESMTP id IAA11580; Mon, 14 Dec 1998 08:30:40 -0600 (CST) Received: from mckelvey (tollfree1.ncsa.uiuc.edu [141.142.8.48]) by mx1.ncsa.uiuc.edu (8.9.1a/8.8.8) with SMTP id IAA20965; Mon, 14 Dec 1998 08:30:38 -0600 (CST) Message-Id: <3.0.5.32.19981214083034.00c0e2a0@pop.ncsa.uiuc.edu> X-Sender: mckelvey@pop.ncsa.uiuc.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Mon, 14 Dec 1998 08:30:34 -0600 To: Arvydas Tamulis From: John McKelvey Subject: Re: CCL:Re: Fluorescence emission spectra calculations Cc: chemistry@www.ccl.net In-Reply-To: References: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-md5sum: dcba40f5b5b6300939b42f64574951cf X-md5sum-Origin: mx1.ncsa.uiuc.edu Greetings... ZINDO has been parameterized for _spectra_ only. If you want emission spectra, optimize on an excited state with CI and AM1 or PM3 with Hyperchem, and then run Zindo on that geometry. That will correspond to emission spectra... "an absorbtion on an excited state geometry with the oscillator strength multiplied by -1 [says emission]" John McKelvey NCSA At 05:08 PM 12/13/98 +0100, you wrote: >Dear Netters, > >I made attempts to calculate ground state and lowest excited state total >energies and spectra of stilbene molecule: > > H > / > phenyl ring-C > \\ > C-phenyl ring > / > H > >I have calculated by using ZINDO programe in the HyperChem 5.02 package. >In order to find the lowest total energies I have rotated the fragment: > > \\ > C-phenyl ring > / > H > >arround the C=C bond by 45, 90, 135 and 180 degrees. > >For my great suprise the conformation with rotated 180 degrees >(see attached picture in file stilb180.bmp) possesses the lowest total >energies for the ground (Lowest-State) and in the Next Lowest-State total >energies. The distance between overlaping hydrogen atoms in this >conformation is 0.1 Angstroms (all other quantum chemical programs does >not calculate nothing if the distance between atoms is so small). >For example, the difference between total energies of rotated >45 and 180 degrees conformations is unreasonable large: 309.8 kcal/mol. > >I think that it is the bug in the ZINDO program, but maybe it is something >else what I do not know? > >Another one question rised when I have compared the total energy of >planar stilbene molecule in the ground state calculations: -54287.3267775 >kcal/mol and Lowest-State total energy: -54286.9209102 in the ZINDO-CI >calculations. The difference is approximately equal to 0.41 kcal/mol. >Why it is such a difference between two total energies? > >Thanking your in advance. >With best regards. >Yours sincerely, > Arvydas Tamulis > >Doctor of Natural Sciences, senior research fellow > >Institute of Theoretical Physics and Astronomy, >Theoretical Molecular Electronics Research Group, >A. Gostauto 12, Vilnius 2600, Lithuania >e-mail: TAMULIS@ITPA.lt; WEBsite: http://www.itpa.lt/~tamulis/ >fax: +(370-2)-225361 or +(370-2)-224694 >Phone: +(370-2)-620861 >Home address: Didlaukio 27-40, Vilnius 2057, Lithuania >Phone: +(370-2)-778743 > > >--- >Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >--- > > From chemistry-request@www.ccl.net Mon Dec 14 15:34:31 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA04457 Mon, 14 Dec 1998 15:34:30 -0500 (EST) Received: from B.PSC.EDU (b.psc.edu [128.182.66.102]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id PAA22050 for ; Mon, 14 Dec 1998 15:34:27 -0500 (EST) Received: from psc.edu ([128.182.62.82]) by CPWSCA.PSC.EDU with ESMTP for chemistry@ccl.net; Mon, 14 Dec 1998 15:34:26 -0500 Message-ID: <36757804.64C38FC0@psc.edu> Date: Mon, 14 Dec 1998 15:41:40 -0500 From: Stephanie Dobler Reply-To: dobler@psc.edu Organization: Pittsburgh Supercomputing Center X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL: Pittsburgh Supercomputing Center Supercomputing Techniques: Parallel Processing on CRAY MPP Systems Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Pittsburgh Supercomputing Center Supercomputing Techniques: Parallel Processing on CRAY MPP Systems The PSC will offer a workshop to students and researchers associated with Pennsylvania academic institutions on January 27-29, 1999 ------------------------------------------------------------------- REGISTRATION DEADLINE: December 28, 1998 ------------------------------------------------------------------- PURPOSE: The purpose of this three day workshop is to introduce participants to parallel processing on the CRAY T3E and to explore more advanced topics, including message passing, performance monitoring and optimization techniques. AGENDA: The first two days of this workshop have been designed to introduce participants to the CRAY T3E environment, compiling, debugging, job submission, and parallel programming concepts. On the third day, more advanced topics will be covered, including parallel programming techniques (message passing, shared memory libraries), code performance and optimization strategies. To ensure quality training, our workshops incorporate both lectures and extensive hands-on lab sessions. Programming exercises are carefully designed to reinforce concepts and techniques taught in class. Our instructors have strong scientific and technical backgrounds and are available for individual consultation during lab sessions. In addition to the lab exercises, lab time will also be available for participants to optimize their own code with the help and supervision of our instructors. Participants are encouraged to bring their own code, but not required. ==> A working knowledge of FORTRAN or C and UNIX is required. ==> Parallel computing experience is not necessary. REGISTRATION: Registration fees are waived to students, professors or researchers associated with academic institutions in the state of Pennsylvania. Please complete and return the registration form below by December 28, 1998 to: Workshop Application Committee ATTN: Dr. Marcela Madrid Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213. You may also apply for this workshop by sending the requested information via electronic mail to workshop@psc.edu or via fax to (412/268-5832). HOUSING AND TRAVEL: Housing and travel are the responsibility of participants, but we will provide information on local hotels at your request. Group rates for local hotels are available on a first-come, first-served basis. For additional online information, please visit the workshop's homepage at http://www.psc.edu/training/MPP_Jan99/welcome.html or contact the workshop coordinator at workshop@psc.edu ======================================================================== Name: Please circle one: Ms. Mr. Dr. Prof. Department: Univ Affiliation: Address: Telephone: W ( ) H( ) Electronic Mail Address: Social Security Number: Citizenship: Are you a PSC user (yes/no)? If yes, please give your PSC username: Academic Standing (please check one): F - Faculty UG - Undergraduate I -Industrial PD - Postdoctorate UR - University Research Staff GV-Government GS - Graduate Student UN - University Non-Research Staff O - Other Please explain why you are interested in attending this workshop and what you hope to gain from it. _______________________________________________________________________ NOTE: THE FOLLOWING TWO QUESTIONS MUST BE COMPLETED FOR THE APPLICATION TO RECEIVE CONSIDERATION. _______________________________________________________________________ 1. Briefly describe your computing background (scalar, vector, and parallel programming experience; platforms; languages): 2. Briefly describe your research interests: Please indicate the workshop for which you are applying: All applicants will be notified of acceptance during the week of January 4, 1999. From chemistry-request@www.ccl.net Mon Dec 14 17:30:03 1998 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA05245 Mon, 14 Dec 1998 17:29:56 -0500 (EST) Received: from localhost (steven@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id XAA35272 for ; Mon, 14 Dec 1998 23:29:25 +0100 Date: Mon, 14 Dec 1998 23:29:25 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:Freed's Theorem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, could anybody explain me in a simple way what Freed's Theorem is about? It should state that inversion barriers can be obtained correctly through first-order by HF wavefunctions. Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92