From chemistry-request@server.ccl.net Sat Aug 19 01:49:55 2000 Received: from dell.theoc.kuchem.kyoto-u.ac.jp (dell.theoc.kuchem.kyoto-u.ac.jp [130.54.136.67]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA11999 for ; Sat, 19 Aug 2000 01:49:53 -0400 Received: from [192.168.1.81] (buckhead.theoc.kuchem.kyoto-u.ac.jp [192.168.1.81]) by dell.theoc.kuchem.kyoto-u.ac.jp (8.9.1a/3.7W-12/15/98) with ESMTP id PAA00529 for ; Sat, 19 Aug 2000 15:04:24 +0900 (JST) Mime-Version: 1.0 X-Sender: smori@dell.theoc.kuchem.kyoto-u.ac.jp X-Mailer: Macintosh Eudora Pro Version 4.2.1-J Message-Id: Date: Sat, 19 Aug 2000 14:49:16 +0900 To: CHEMISTRY@ccl.net From: Seiji Mori Subject: a program of calculations of NMR coupling constants wanted Content-Type: text/plain; charset="us-ascii" ; format="flowed" Hi, everybody, Do you know what program is available for explicit calculations of NMR spin-spin coupling constants (e.g. J(13C-13C)) by ab initio or DFT methods like the B3LYP functional? And do you know how to contact an institution to get it? Thank you, Seiji Mori ************************************************** Seiji Mori, Ph.D. ICQ#:15101056 JSPS research fellow Department of Chemistry, Kyoto University Kitashirakawa, Sakyo-ku, Kyoto 606-8502, JAPAN E-mail:smori@kuchem.kyoto-u.ac.jp TEL:+81-75-753-4003 FAX:+81-75-753-4000 http://euch4m.chem.emory.edu/~smori http://kuchem.kyoto-u.ac.jp/riron/smori/index.html **************************************************