metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics.
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DOI: 10.1021/acs.jctc.9b00029
Abstract: The multistate metadynamics for automatic exploration of conical intersection seams and systematic location of minimum energy crossing points in molecular systems and its implementation into the software package metaFALCON is presented. Based on a locally… read more here.
Keywords: intersection; package; intersection seams; multistate metadynamics ... See more keywords