From owner-chemistry@ccl.net Tue Sep 17 05:12:14 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id EAA13621; Tue, 17 Sep 1996 04:38:17 -0400 (EDT) Received: from beba.cesnet.cz for strajbl@silicon.karlov.mff.cuni.cz by bedrock.ccl.net (8.7.5/950822.1) id EAA17430; Tue, 17 Sep 1996 04:38:13 -0400 (EDT) Received: from ns.karlov.mff.cuni.cz (ns.karlov.mff.cuni.cz [193.84.60.3]) by beba.cesnet.cz with SMTP id KAA13108 (8.6.12/IDA-1.6 for ); Tue, 17 Sep 1996 10:38:09 +0200 Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa00875; 17 Sep 96 10:37 MESZ Received: from silicon by silicon.karlov.mff.cuni.cz via SMTP (940816.SGI.8.6.9/930416.SGI) for id HAA05881; Tue, 17 Sep 1996 07:56:58 -0700 Sender: strajbl@silicon.karlov.mff.cuni.cz Message-ID: <323EBC39.41C6@silicon.karlov.mff.cuni.cz> Date: Tue, 17 Sep 1996 07:56:57 -0700 From: Marek Strajbl X-Mailer: Mozilla 3.0b8Gold (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computer Chemistry List Subject: optimization to TS of THF Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, I am trying to find transition strucutre of tetrahydrofuran (THF) at HF/6-31G*, BLYP/6-31G* and B3LYP/6-31G* levels. I started computations from O-exo geometry, that is expected for TS, but computations do not converge. I tried optimization in internal, redundant, cartesian coordinates, QST3 method.I switched off testing of the number of eigenvalues, as the program (gaussian 94) complained about wrong number of negative eigenvalues. But nothing works. Can sombody give me a hint how to overcome these problems. Thanks, Marek -- Marek Strajbl Institute of Physics, Charles University e-mail: