Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2
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DOI: 10.1021/acs.jctc.9b00917
Abstract: Determining conical intersection geometries is of key importance to understanding the photochemical reactivity of molecules. While many small- to medium-sized molecules can be treated accurately using multireference approaches, larger molecules require a less computationally demanding… read more here.
Keywords: spin flip; flip tddft; conical intersection; xms caspt2 ... See more keywords