pbqff: Push-Button Quartic Force Fields.
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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