[CP2K:1020] Harmonic Force Constants

Toon Verstraelen Toon.Ver... at UGent.be
Wed May 14 15:59:54 UTC 2008

Hi Jack,

If you do anything in relation with parameter fitting it is always nice
to read some general background info. Chapter 2.6 of numerical recipes
(general linear least squares fitting) is nice. It used to be online for
free here:




On Fri, 2008-05-09 at 13:20 -0400, Jack Shultz wrote:
> I am trying to find out how to calculate Harmonic Force Constants.
> Does anyone have experience with this?
> -- 
Ir. Toon Verstraelen
Center for Molecular Modeling
Ghent University
Proeftuinstraat, 86
B9000 Gent
tel : +32 92646556

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