Analytical Second Derivatives for Effective Core Potentials

Breidung, Jürgen; Thiel, Walter; Komornicki, Andrew

doi:10.1016/0009-2614(88)80135-0

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Analytical Second Derivatives for Effective Core Potentials

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Breidung, J., Thiel, W., & Komornicki, A. (1988). Analytical Second Derivatives for Effective Core Potentials. Chemical Physics Letters, 153(1), 76-81. doi:10.1016/0009-2614(88)80135-0.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-DB04-3

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 H₃SnBr and F₃AsS demonstrate the efficiency of the analytical determination of harmonic force fields using effective core potentials. The spectroscopic constants of the unknown molecule F₃AsS are predicted.