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Force Field Analysis Sample Data Files

This shows some examples of data files for force field analysis in various molecules.  See also the worked examples.

The files listed below reproduce the fits given in  L. Hedberg and I. M. Mills,  J. Molec. Spectrosc. 203, 82 (2000). This paper describes both purely empirical fits, and scaling of ab initio force constants to match experiment.

For a (much) more complicated example see: