From owner-chemistry@ccl.net Thu Nov 24 05:29:00 2005 From: "ccl mekelleche ccl_mekelleche++yahoo.fr" To: CCL Subject: CCL: animation Message-Id: <-30059-051124045116-9169-02uYUYMEdxl9IV8LaaCfyw-.-server.ccl.net> X-Original-From: ccl mekelleche Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 24 Nov 2005 10:51:04 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: ccl mekelleche [ccl_mekelleche.:.yahoo.fr] Dear all, I would be interested to copy the animation of IR vibration from gaussview or Spartan to import it in microsoft power point. Thanks ___________________________________________________________________________ Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger Téléchargez cette version sur http://fr.messenger.yahoo.com From owner-chemistry@ccl.net Thu Nov 24 09:30:00 2005 From: "Peter Burger chburger*_*aci.unizh.ch" To: CCL Subject: CCL: delta vs pi bond overlap integrals Message-Id: <-30060-051124092820-3460-Jjg5pRzEoQ4iF72B0Wzcvw%server.ccl.net> X-Original-From: "Peter Burger" Sent to CCL by: "Peter Burger" [chburger*o*aci.unizh.ch] Dear CCLers I am looking for a (reference) plot of the distance dependence of d-orbital overlap integrals located on two neighboured atomic centers to illustrate the distance between sigma, pi and delta overlap (in particular delta) in multple bonded metal-metal bonded systems. Alternatively, a pointer to analytically solved overlap integrals were fine too. Best regards Peter chburger at aci.unizh.ch From owner-chemistry@ccl.net Thu Nov 24 11:50:00 2005 From: "Karin Wichmann wichmann:_:cosmologic.de" To: CCL Subject: CCL: COSMOtherm / COSMO-RS training courses Message-Id: <-30061-051124071651-17534-oHIyc6HhGLZaiQ9YcCPTqQ*_*server.ccl.net> X-Original-From: Karin Wichmann Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Thu, 24 Nov 2005 12:16:46 +0100 MIME-Version: 1.0 Sent to CCL by: Karin Wichmann [wichmann : cosmologic.de] COSMOlogic has a small number of seats available for free COSMOtherm training courses on Dec 5, 12 and 13. These are one-day courses covering COSMO-RS theory for fluid thermodynamics and its applications in the areas of chemical engineering and life science. The courses will take place at our location in Leverkusen (Germany). For further information please contact us at cosmotherm (AT) cosmologic.de -- ----------------------------------- Dr. Karin Wichmann COSMOlogic GmbH & Co. KG Burscheider Str. 515 D-51381 Leverkusen Germany Phone +49-2171-73168-4 Fax +49-2171-73168-9 Email wichmann (AT) cosmologic.de Web http://www.cosmologic.de ----------------------------------- From owner-chemistry@ccl.net Thu Nov 24 14:16:00 2005 From: "Osman Guner osman _ san.rr.com" To: CCL Subject: CCL: FINAL CALL for Papers - Advances in Pharmacophores and 3D Screening Message-Id: <-30062-051124192820-3461-D68utsytR8kQXtYxCl5FNg-.-server.ccl.net> X-Original-From: "Osman Guner" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 24 Nov 2005 10:58:19 -0800 MIME-Version: 1.0 Sent to CCL by: "Osman Guner" [osman*san.rr.com] The symposium will span two half day sessions one focusing on "New Approaches" and the other on "Applications". I am looking for 2-3 additional papers to complete the program. Because the deadline for external submissions has passed, if you are interested in submitting a paper please forward your title abstract and contact information directly to me at this Email address. I will manually submit your paper on your behalf... will keep this open until December 9th. Thx...Osman -----Original Message----- From: CHEMICAL INFORMATION SOURCES DISCUSSION LIST [mailto:CHMINF-L . LISTSERV.INDIANA.EDU] On Behalf Of Osman Guner Sent: Thursday, November 10, 2005 11:07 AM To: CHMINF-L . LISTSERV.INDIANA.EDU Subject: [CHMINF-L] Second Call for Papers - Advances in Pharmacophores and 3D Screening Please note the deadline for submission of abstracts through OASYS is November 23. We still have a number of openings for oral presentations. Feel free to contact me for any questions. Cheers.Osman _____ From: Osman Guner [mailto:osman . san.rr.com] Sent: Wednesday, October 19, 2005 2:01 PM To: 'chemistry-request . ccl.net'; 'CHMINF-L . LISTSERV.INDIANA.EDU' Subject: Call for Papers - Advances in Pharmacophores and 3D Screening Advances in Pharmacophores and 3D Screening Organized by Chemical Information Division (CINF) Co-sponsored by Computers in Chemistry (COMP), and Medicinal Chemistry (MEDI) Divisions At 231st ACS National Meeting, Atlanta, GA, March 26-30, 2006 Recent developments in three-dimensional screening and data-mining techniques will be covered with specific focus in pharmacophores and 3D-searching., If you are interested in being a speaker for this symposium, please submit an abstract via the ACS OASYS system. A direct link to the CINF sessions is below: http://oasys.acs.org/acs/231nm/cinf/papers/index.cgi The deadline for abstract submission is November 23. CHMINF-L Archives (also to join or leave CHMINF-L, etc.) http://listserv.indiana.edu/archives/chminf-l.html Search the CHMINF-L archives at: https://listserv.indiana.edu/cgi-bin/wa-iub.exe?S1=chminf-l Sponsors of CHMINF-L: http://www.indiana.edu/~cheminfo/chminf-l_support.html From owner-chemistry@ccl.net Thu Nov 24 23:36:00 2005 From: "yang zhen na yangzn553===nenu.edu.cn" To: CCL Subject: CCL:G: TD method Message-Id: <-30063-051124233427-15538-C/u/F+vcmT5MjakTBW6DQw^^server.ccl.net> X-Original-From: "yang zhen na" Sent to CCL by: "yang zhen na" [yangzn553:_:nenu.edu.cn] Dear sir: First, thanks for your help very much! second, I have another question to ask you. It is about Gaussian03. I want to get single point energy of the molecule in the excited state using TD method, I think I should use the keyword density=current, because this keyword causes the population analysis to use the current density rather than its default of the Hartree-Fock density. But when I use this keyword the computation will link died! I don't know how I handle with the problem. yang