The Path to Natural Bond Orbitals
Frank Weinhold
Abstract
Abstract Some elements of the mathematical logic and the contributions of key characters involved in development of Natural Bond Orbital (NBO) concepts, as well as their numerical implementation in successive NBO program versions, are recounted in retrospective historical fashion.
Topics & Concepts
Natural bond orbitalChemistryAtomic orbitalOrbital hybridisationPath (computing)Natural (archaeology)Computational chemistryBondKey (lock)Chemical bondMolecular orbitalValence bond theoryMoleculeDensity functional theoryQuantum mechanicsOrganic chemistryProgramming languageComputer sciencePhysicsEconomicsElectronArchaeologyHistoryComputer securityFinanceHistory and advancements in chemistryInorganic and Organometallic ChemistrySynthesis and Properties of Aromatic Compounds