Analytical Second Derivatives for Effective Core Potentials

Abstract Analytical first and second derivatives for effective core potentials are reported. The computational implementation of the derivative formulas makes use of new integral routines which take advantage of the shell concept. Test calculations for H 3 SnBr and F 3 AsS demonstrate the efficiency of the analytical determination of harmonic force fields using effective core potentials. The spectroscopic constants of the unknown molecule F 3 AsS are predicted.

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