Multilevel Approach for Direct VSCF/VCI MULTIMODE Calculations with Applications to Large "Zundel" Cations.
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DOI: 10.1021/acs.jctc.8b00679
Abstract: We test existing efficient schemes for the "direct-dynamics" approach in building a potential energy surface (PES) in the code MULTIMODE. These are (1) the n-mode representation (nMR) approach to the PES, (2) the exploitation of… read more here.
Keywords: direct vscf; vscf vci; multimode; multilevel approach ... See more keywords