linear dependent basis

[Elena Jakubikova]

Hello,

I am doing calculations with very large basis set that is nearly linearly
dependent and I am getting the  error message
"ERROR: BASIS LINEARLY DEPENDENT OR WRONG S" too, which is only
understandible.
However I am getting the message when the  smallest eigenvalue of S matrix is
smaller than 1d-4 rather than 1d-8. Is
there any way to change this value from 1d-4 to 1d-8 so I can proceed with
calculation? I understand that very small
eigenvalues of S matrix may cause numerical problems in the course of
calculation, but from the calculations I
have run with the same basis set using Gaussian I believe it is safe to
proceed.
I would appreciate any comments.

Elena Jakubikova
Department of Chemistry
Colorado State University


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> linear dependent basis
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>    * To: molpro-user <molpro-user at stchem.bham.ac.uk>
>    * Subject: linear dependent basis
>    * From: "H. -J. Werner" <werner at theochem.uni-stuttgart.de>
>    * Date: Wed, 28 Aug 2002 08:55:44 +0200
>    * Sender: owner-molpro-user at molpro.bham.ac.uk
>    * User-agent: Mutt/1.3.16i
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>
> Dear Molpro users,
> there was recently some discussion about the error
> message " ERROR: BASIS LINEARLY DEPENDENT OR WRONG S"
> I looked at one of the problems and found that this
> was simply an input error (bond distances almost
> zero). If you get this message, you should first
> check your geometry, in particular the printed
> bond distances!! The error message comes when the
> smallest eigenvalue of the AO overlap matrix is
> smaller than 1.d-8, and this indicates that
> something is really wrong.
> Joachim Werner
>
> --
> Prof. Hans-Joachim Werner
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart, Germany
> Tel.: (0049) 711 / 685 4400
> Fax.: (0049) 711 / 685 4442
> e-mail: werner at theochem.uni-stuttgart.de
>
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