Valence bond (VB) computer programs for modern valence bond calculations:-[1] CRUNCH, by Gordon A. Gallup and his group. GAMESS (UK), includes calculation...

the noted 1952 book Valence, this period marks the start of "modern valence bond theory", as contrasted with older valence bond theories, which are essentially...

Modern valence bond theory is the application of valence bond theory (VBT) with computer programs that are competitive in accuracy and economy, with programs...

The bond valence method or mean method (or bond valence sum) (not to be mistaken for the valence bond theory in quantum chemistry) is a popular method...

bonds in valence bond theory. For example, in a carbon atom which forms four single bonds, the valence-shell s orbital combines with three valence-shell...

generalized valence bond (GVB) is a method in valence bond theory that uses flexible orbitals in the general way used by modern valence bond theory. The...

20th century. The MOT explains the paramagnetic nature of O2, which valence bond theory cannot explain. In molecular orbital theory, electrons in a molecule...

one unified bonding model. Instead, several traditional and advanced bonding models such as simple Lewis and VSEPR structure, valence bond theory, molecular...

methods in solid-state physics, with periodic boundary conditions Valence bond programs Car–Parrinello molecular dynamics Community code database from MolSSI...

methods in solid state physics, with periodic boundary conditions Valence bond programs AiZynthFinder GitHub AiZynthFinder Paper AiZynthFinder: datasets...

(or hybrid structure) in valence bond theory. It has particular value for analyzing delocalized electrons where the bonding cannot be expressed by one...

Each valence bonding NBO σ must be paired with a corresponding valence antibonding NBO σ* (the acceptor) to complete the span of the valence space:...

for the bonding of hypervalent species, the energetic contribution of an expanded octet structure is also not null. In this modern valence bond theory...

several methods. Molecular design software Semi-empirical programs. Valence bond programs. Annual Reports in Computational Chemistry Computational and...

multiple atoms combine chemically into a molecule by forming a valence chemical bond, the electrons' locations are determined by the molecule as a whole...

calculations. These calculations are based on the methods: empirical valence bond (EVB), free energy perturbation (FEP), and linear interaction energy...

is one such hybrid functional method. Another option is to use modern valence bond methods. For a list of software packages known to handle Hartree–Fock...

_{\text{ion}}+C_{\text{cov}}\Phi _{\text{cov}},} which forms the basis for the valence bond description of chemical bonds. With the coefficients Cion and Ccov varying...

have been proposed. Current VB approaches are: Generalized valence bond (GVB) Modern valence bond theory (MVBT) A method that avoids making the variational...

intensity Valence band of the electrons in a (semiconducting) solid Valence bond theory, a theory that uses quantum methods to explain chemical bonding Van...

discovery of the covalent bond and his concept of electron pairs; his Lewis dot structures and other contributions to valence bond theory have shaped modern...

together in molecules or crystals. In many simple compounds, valence bond theory, the Valence Shell Electron Pair Repulsion model (VSEPR), and the concept...

the valence bonds must be allowed, leading to a ground state consisting of a superposition of many different partitionings of spins into valence bonds...

In modern valence bond (VB) theory calculations, Chirgwin–Coulson weights (also called Mulliken weights) are the relative weights of a set of possible...

PS-GVB (referring to the so-called pseudospectral generalized valence bond method that the program featured). Jaguar is a component of two other Schrödinger...

Bredt's rule may also prevent a molecule from resonating with certain valence bond isomers. 2-Quinuclidonium does not exhibit the usual reactivity of an...

valence polarization def2-SVPD – Split valence polarization with diffuse functions def2-TZVP – Valence triple-zeta polarization def2-TZVPD – Valence triple-zeta...

programs which made their premiere on Australian free-to-air television that had previously premiered on Australian subscription television. Programs...

Reincarnated as a Slime: The Movie – Scarlet Bond, often shortened to Tensura: The Movie – Scarlet Bond, is a 2022 Japanese animated film based on the...

allows the use of localized linear combinations of the occupied orbitals (valence-bond or Wannier-like functions), making the computer time and memory scale...