Density-Based Multilevel Hartree-Fock Model.
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DOI: 10.1021/acs.jctc.7b00689
Abstract: We introduce a density-based multilevel Hartree-Fock (HF) method where the electronic density is optimized in a given region of the molecule (the active region). Active molecular orbitals (MOs) are generated by a decomposition of a… read more here.
Keywords: based multilevel; multilevel hartree; density; density based ... See more keywords