title: 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. Efficiency gains of between 15 and 30% are found for essentially the same level of accuracy as a standard TDDFT/TDA excited state geometry optimization calculation.
authors.affiliation: School of Chemistry, University Of Nottingham , University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: David
authors.initials: D
authors.lastname: Robinson