Accurate Excited State Geometries within Reduced Subspace TDDFT/TDA.

Abstract

A method for the calculation of TDDFT/TDA excited state geometries within a reduced subspace of Kohn-Sham orbitals has been implemented and tested. Accurate geometries are found for all of the fluorophore-like molecules tested, with at most all valence occupied orbitals and half of the virtual orbitals included but for some molecules even fewer orbitals… (More)
DOI: 10.1021/ct500687j

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