From chemistry-request@server.ccl.net Sun Jun 11 16:57:03 2000 Received: from usc.edu (root@usc.edu [128.125.253.136]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA04743 for ; Sun, 11 Jun 2000 16:57:03 -0400 Received: from chem1.usc.edu (chem1.usc.edu [128.125.8.55]) by usc.edu (8.9.3.1/8.9.3/usc) with ESMTP id NAA26019; Sun, 11 Jun 2000 13:56:57 -0700 (PDT) Received: from usc.edu (ppp-227-011.usc.edu [128.125.227.11]) by chem1.usc.edu (8.9.3.1/8.9.3/usc) with ESMTP id NAA528664; Sun, 11 Jun 2000 13:56:55 -0700 Message-ID: <3943FE2D.FB5CE88E@usc.edu> Date: Sun, 11 Jun 2000 14:01:33 -0700 From: Jordi Villa X-Mailer: Mozilla 4.61 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: Ohyun Kwon CC: chemistry@ccl.net Subject: Re: CCL:T1-diagnostic References: Content-Type: text/plain; charset=x-user-defined Content-Transfer-Encoding: 8bit The T1 diagnostic was proposed, to the best of my knowledge, in the following papers. Lee, T. J.; Rice, J. E.; Scuseria, G. E.; Schaefer, H. F. Theor. Chim. Acta 1989, 75, 81. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. 1989, 23, 199.[CAS] We particularly applied this diagnostic along a distinguished reaction coordinate in a VTST calculation on the C2H4 + H reaction in Jordi Villa, Jose C. Corchado, Angels Gonzalez-Lafont, Jose M. Lluch, and Donald G. Truhlar* "Variational Transition-State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4  C2H5". J. Phys. Chem. A, 103 (26), 5061 -5074, 1999. However, in this particular reaction, where we found an excessive value of T1 along the reaction ccordinate, previous MRCI calculations by Hase et al. did not suppose a significant improvement over our single determinant calculations, and thus, further parametrization was necessary for obtaining a reliable potential energy surface. I hope this will help Take care, Jordi Ohyun Kwon wrote: > Dear CCLer's > It is known that T1-diagnostic is used to determine whether single > determinant wavefunctions can decribe molecular system properly or not. > Could anybody give more details about T1-diagnostic such as how to > calculate and how to apply? > I will summarize it. > Thank you in advance. > > yours > > Ohyun Kwon > Department of Chemistry > Auburn University > Auburn, AL, 36849 > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody    |   CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search    |    Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: jkl@ccl.net -- Jordi Villa i Freixa Department of Chemistry, University of Southern California 3620 S McClintock Av. #418; Los Angeles, CA, USA, 90089-1062 Tlf: 1-(213)-740 7671 Fax: 1-(213)-740 2701 jorgevil@usc.edu      http://laetro.usc.edu/wgroup/people/jorgevil   From chemistry-request@server.ccl.net Sun Jun 11 23:08:21 2000 Received: from linux2.ipc.pku.edu.cn (taop@linux2.ipc.pku.edu.cn [162.105.177.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA06162 for ; Sun, 11 Jun 2000 23:08:18 -0400 Received: from localhost (taop@localhost) by linux2.ipc.pku.edu.cn (8.9.3/8.9.3) with ESMTP id LAA04278 for ; Mon, 12 Jun 2000 11:15:04 +0800 Date: Mon, 12 Jun 2000 11:15:03 +0800 (CST) From: Tao Peng To: ccl Subject: About conformational search Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear cclers, Can anyone recommend free software for small molecular conformation searching purpose? Thanks advance! Yours Sincerely Tao Peng \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* \* Tao Peng \ \* \* Molecular Design Laboratory \ E-mail:taop@mdl.ipc.pku.edu.cn \* \* Institute of Physical Chemistry \ Lab Phone: 86-10-62756833 \* \* Peking University \ Fax Number:86-10-62751725 \* \* Beijing, 100871 \ http://mdl.ipc.pku.edu.cn/~taop \* \* P.R.China \ Dormitory Phone: 86-10-62761206 \* \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*