LAUSR

Polarization energies in the fragment molecular orbital method

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1 Published in 2022 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.26869

Abstract: Using isolated and polarized states of fragments, a method for computing the polarization energies in density functional theory (DFT) and density‐functional tight‐binding (DFTB) is developed in the framework of the fragment molecular orbital method. For… read more here.

Keywords: orbital method; polarization; fragment molecular; polarization energies ... See more keywords