From chemistry-request@server.ccl.net Mon Dec 14 09:37:17 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA09793 for ; Mon, 14 Dec 1998 09:37:17 -0500 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@server.ccl.net Mon Dec 14 15:41:16 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA10334 for ; Mon, 14 Dec 1998 15:41:15 -0500 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@server.ccl.net Mon Dec 14 17:36:46 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA10429 for ; Mon, 14 Dec 1998 17:36:46 -0500 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