Natural bond orbital methods

Author: Glendening, E.D.; Landis, C.R.; Weinhold, F.

Description: Natural bond orbital (NBO) methods encompass a suite of algorithms that enable fundamental bonding concepts to be extracted from Hartree-Fock (HF), Density Functional Theory (DFT), and post-HF computations. NBO terminology and general mathematical formulations for atoms and polyatomic species are presented. NBO analyses of selected molecules that span the periodic table illustrate the deciphering of the molecular wavefunction in terms commonly understood by chemists: Lewis structures, charge, bond order, bond type, hybridization, resonance, donor-acceptor interactions, etc. Upcoming features in the NBO program address ongoing advances in ab initio computing technology and burgeoning demands of its user community by introducing major new methods, keywords, and electronic structure system/NBO communication enhancements.

Subject headings: Natural bond orbital; Methods; Structure and mechanism; Molecular structures

Publication year: 2012

Journal or book title: Wiley Interdisciplinary Reviews: Computational Molecular Science

Volume: 2

Issue: 1

Pages: 1-42

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Type: Journal Article

Serial number: 2356