Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods.
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DOI: 10.1021/acs.jctc.2c00578
Abstract: The investigation of photochemical processes is a highly active field in computational chemistry. One research direction is the automated exploration and identification of minimum energy conical intersection (MECI) geometries. However, due to the immense technical… read more here.
Keywords: energy crossing; minimum energy; energy; fast screening ... See more keywords