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Implementation of fixed-nuclei polyatomic MCTDHF capability and the future with nuclear motion

Journal of Physics: Conference Series (2015) 635(11)
DOI: 10.1088/1742-6596/635/11/112086
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Abstract

We discuss the implementation (https://commons.lbl.gov/display/csd/LBNL-AMO-MCTDHF) of Multiconfiguration Time-Dependent Hartree-Fock for polyatomic molecules using a Cartesian product grid of sinc basis functions, and present absorption cross sections and other results calculated with it.

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Haxton, D. J., Lawler, K. V., Rouet, F. H., Jones, J. R., Ibrahim, K. Z., Williams, S., … McCurdy, C. W. (2015). Implementation of fixed-nuclei polyatomic MCTDHF capability and the future with nuclear motion. In Journal of Physics: Conference Series (Vol. 635). Institute of Physics. https://doi.org/10.1088/1742-6596/635/11/112086

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