From chemistry-request' at \`ccl.net Fri May 23 07:19:29 2003 Received: from mail-d.bcc.ac.uk (mail-d.bcc.ac.uk [144.82.100.24]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4NBJSbc009007 for ; Fri, 23 May 2003 07:19:28 -0400 Received: from mail-e.bcc.ac.uk by mail-d.bcc.ac.uk with SMTP (Mailer) with ESMTP; Fri, 23 May 2003 12:18:56 +0100 Received: from D270CN0J (actually host chem120.chem.ucl.ac.uk) by mail-e.bcc.ac.uk with SMTP (Mailer); Fri, 23 May 2003 12:15:09 +0100 Message-ID: <003401c3211d$5f80f180$784c2880 at.at D270CN0J> From: Tom Lewis To: chemistry Subject: G98 error Date: Fri, 23 May 2003 12:20:52 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0031_01C32125.C0DA1490" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_0031_01C32125.C0DA1490 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, Just a quick question regarding Gaussian. I don't have much = experience with it, and I have a structure for which I have constrained = four dihedral angles for an optimisation. It accepts all the = constraints, but errors with a ' Curvilinear step not converged. Error = imposing constraints'. Is this because of a problem with the torsion = angles selected, and is there a way around this? Thanks in advance Tom -------------------------------------------------------------------------= ------ Thomas C Lewis Centre of Theoretical and Computational Chemistry University College London Thomas.lewis:at:ucl.ac.uk (020) 76794665 ------=_NextPart_000_0031_01C32125.C0DA1490 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi,
    Just a quick = question regarding=20 Gaussian. I don't have much experience with it, and I have a structure = for which=20 I have constrained four dihedral angles for an optimisation. It accepts = all the=20 constraints, but errors with a ' Curvilinear step not converged. Error = imposing=20 constraints'. Is this because of a problem with the torsion angles = selected, and=20 is there a way around this?
 
Thanks in advance
 
Tom
 
----------------------------------------------------------------= ---------------
Thomas=20 C Lewis
Centre of Theoretical and Computational = Chemistry
University=20 College London
Thomas.lewis:at:ucl.ac.uk
(020= )=20 76794665
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