From:	Tom Lewis <uccatcl:at:ucl.ac.uk>
Date:	Fri, 23 May 2003 12:20:52 +0100
Subject:	G98 error

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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

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Thomas C Lewis
Centre of Theoretical and Computational Chemistry
University College London
Thomas.lewis:at:ucl.ac.uk
(020) 76794665
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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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