Quasi-relativistic two-component computations of intermolecular dispersion energies
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DOI: 10.1080/00268976.2017.1317861
Abstract: ABSTRACT A method for computing quasi-relativistic two-component dispersion energies is developed and implemented in the TURBOMOLE program package. The method is based on the Casimir–Polder formula for dispersion energies, which occurs in symmetry-adapted perturbation theory.… read more here.
Keywords: dispersion energies; component computations; dispersion; relativistic two ... See more keywords