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searching for Localized molecular orbitals 4 found (14 total)

alternate case: localized molecular orbitals

Natural bond orbital (548 words) [view diff] exact match in snippet view article find links to article

(NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized molecular orbitals" (NLMO). These natural localized sets are intermediate between

Frank A. Weinhold (1,956 words) [view diff] exact match in snippet view article find links to article

Alan E. Reed, Weinhold also developed the algorithm for natural localized molecular orbitals (NLMOs), which provide an exact local representation of SCF and

Electronic correlation (1,541 words) [view diff] exact match in snippet view article find links to article

orbitals used in molecules (while Wannier functions correspond to localized molecular orbitals). A number of important theoretical approximations have been

MOPAC (1,442 words) [view diff] exact match in snippet view article find links to article

1016/S0022-2860(00)00651-7. Stewart, James J. P. (1996). "Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations"