Accurate Excited State Geometries within Reduced Subspace TDDFT/TDA.


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

8 Figures and Tables