2007•Unpublished venueRequires access

Currently Available Ab Initio Valence Bond Computational Methods and their Principles

Sason Shaik, Philippe C. Hiberty

Abstract

This chapter contains sections titled: Introduction Valence Bond Methods Based on Semilocalized Orbitals Valence Bond Methods Based on Localized Orbitals Methods for Getting Valence Bond Quantities from Molecular Orbital-Based Procedures A Valence Bond Method with Polarizable Continuum Model Some Available Valence Bond Programs Implementations of Valence Bond Methods in Standard Ab Initio Packages References

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Available abstract

Key concepts: Modern valence bond theory, Valence bond theory, Generalized valence bond, Valence (chemistry), Orbital hybridisation, Bond order, Three-center two-electron bond, Ab initio