COMPARATIVE EXCITED STATE STUDIES OF SELECTED SPECIES USING QUANTUM MONTE CARLO

Lawrence Berkeley National Laboratory, Berkeley, California 94720-0001.Author Institution: National Institute of Standards and Technology; Physcial and Chemical Properties Division, Lawrence Livermore National Laboratory; Physcial and Chemical Properties Division, University of California, BerkeleyAccurate estimates of excited state transition energies of selected molecular and atomic species are calculated using the quantum Monte Carlo method, other ab initio techniques, and density functional theory, where applicable. Some details of the different calculations are also discussed, in terms of not only computational expense, but also human expense