title: Calculation of exact vibrational spectra for P2O and CH2NH using a phase space wavelet basis.
abstract: ''Exact" quantum dynamics calculations of vibrational spectra are performed for two molecular systems of widely varying dimensionality (P2O and CH2NH), using a momentum-symmetrized Gaussian basis. This basis has been previously shown to defeat exponential scaling of computational cost with system dimensionality. The calculations were performed using the new "SwitchBLADE" black-box code, which utilizes both dimensionally independent algorithms and massive parallelization to compute very large numbers of eigenstates for any fourth-order force field potential, in a single calculation. For both molecules considered here, many thousands of vibrationally excited states were computed, to at least an "intermediate" level of accuracy (tens of wavenumbers). Future modifications to increase the accuracy to "spectroscopic" levels, along with other potential future improvements of the new code, are also discussed.
authors.affiliation: Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061, USA.
authors.forename: Thomas
authors.initials: T
authors.lastname: Halverson
authors.affiliation: Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061, USA.
authors.forename: Bill
authors.initials: B
authors.lastname: Poirier