A new damped least-squares method for the calculation of molecular force fields

A modified Gauss method for the calculation of molecular force fields from spectroscopic data is presented. Comparison with other methods shows that it is capable of overcoming many of the frequently occurring convergence problems in least-squares force field optimization. The method has been tested by calculating valence and Urey-Bradley force fields for formaldehyde. The results are in good agreement with other force field calculations on the same molecule.