Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries.
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DOI: 10.1021/acs.jctc.5c01362
Abstract: We have implemented the concept of generalized internal coordinates (GICs) which can be applied to diverse molecular systems, allowing for the inclusion of nontraditional geometric parameters (other than regular bonds and angles) with no further… read more here.
Keywords: internal coordinates; creative exploration; interatomic geometries; exploration interatomic ... See more keywords