GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.
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DOI: 10.1021/acs.jctc.2c00266
Abstract: GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in… read more here.
Keywords: molecular fragment; fragment wave; configuration interaction; nonorthogonal configuration ... See more keywords