linear dependent basis

Elena Jakubikova elena at lamar.ColoState.EDU
Wed Sep 25 06:11:33 BST 2002

Thank you for your reply. The lowest eigenvalue in my output file was
about 7d-4. By the end I was able to make the calculation run by
specifying nosym in the input file. I wonder if this behavior is due to
the fact that I am augmenting the basis set with functions not
centered on nuclei.

Elena Jakubikova
Department of Chemistry
Colorado State University

On Wed, 25 Sep 2002, Peter Knowles wrote:

> The error message that you see is certainly driven by the lowest
> eigenvalue of the basis overlap being less than 1.0d-8, and you will
> find the print of the eigenvalues so tested immediately above the
> error message. If this isn't the case, I guess further progress can
> come only if you give your input file so that somebody can try to
> reproduce it. In principle the 10^{-8} threshold could be made
> adjustable, but I wonder if there is any case with a more singular
> metric than this for which one could really solve the SCF equations in
> 64-bit arithmetic.
> --
> Prof. Peter J. Knowles              
> Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
> School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK

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