Spin-Coupled Generalized Valence Bond (SCGVB) theory provides the foundation for a comprehensive, yet easy-to-visualize model of the electronic structure of molecules. SCGVB theory offers a compelling orbital description of the electronic structure of molecules as well as an efficient and effective zero-order wave function for correlated electronic structure calculations that provide quantitative predictions of molecular structures, energetics and other properties. The orbitals in the SCGVB wave function are usually semi-localized and, for most molecules, can be interpreted using concepts familiar to all chemists (hybrid orbitals, bond pairs, lone pairs, etc.). SCGVB theory also provides new perspectives on the nature of the bonds in molecules with unusual bonding motifs, e.g., C<sub>2</sub>. SCGVB theory contributes unparalleled insights into the underlying cause of the first-row anomaly in inorganic chemistry as well as the electronic structure of organic molecules and the electronic mechanisms of organic reactions. SCGVB wave functions account for non-dynamical correlation effects and, thus, corrects the most serious deficiency in MO (RHF) wave functions. Dynamical correlation effects, which are critical for quantitative predictions, can be taken into account using the SCGVB wave function for multireference configuration interaction or coupled cluster calculations.

Beyond MO theory: SCGVB theory of the electronic structure of molecules

ACS Fall 2021

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