Improved grid-based algorithm for Bader charge allocation

Abstract

An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules. The CPU time required by the improved algorithm to perform the Bader analysis scales linearly with the number of interatomic surfaces in the… (More)
DOI: 10.1002/jcc.20575

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