Articles with "quartic force" as a keyword



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pbqff: Push-Button Quartic Force Fields.

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Published in 2023 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.3c00129

Abstract: pbqff is an open-source program for fully automating the production of quartic force fields (QFFs) and their corresponding anharmonic spectroscopic data. Rather than being a monolithic piece of code, it consists of several key modules… read more here.

Keywords: quartic force; pbqff push; force fields; push button ... See more keywords