Natural molecular orbitals: limits of a Lowdin's conjecture
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DOI: 10.1080/00268976.2017.1303207
Abstract: ABSTRACT This work examines the frequently accepted conjecture, due to Lowdin, regarding the potential interest of using Natural Orbitals (NOs; eigenfunctions of the mono-electronic density matrix) for the calculation of the correlation energy. These orbitals… read more here.
Keywords: molecular orbitals; limits lowdin; energy; natural molecular ... See more keywords