Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Multi-configuration self-consistent field valence bond theory

PHF methods can, in turn, be classified as the variational and nonvariational ones. In the former gronp of methods the coefficients in linear combination of Slater determinants and in some cases LCAO coefficients in HF MOs are optimized in the PHF calculations, in the latter such an optimization is absent. To the former group of PHF methods one refers different versions of the configuration interaction (Cl) method, the multi-configuration self-consistent field (MCSCF) method, the variational coupled cluster (CC) approach and the rarely used valence bond (VB) and generaUzed VB methods. The nonvariational PHF methods inclnde the majority of CC reaUza-tions and many-body perturbation theory (MBPT), called in its molecular realization the MoUer-Plessett (MP) method. In MP calculations not only RHF but UHF MOs are also used [107]. [Pg.150]

Multi-configurational self-consistent field methods involving only the valence atomic orbitals, such as the generalized valence bond (GVB see Spin-coupled Theory)... [Pg.97]

A number of types of calculations begin with a HF calculation and then correct for correlation. Some of these methods are Moller-Plesset perturbation theory (MPn, where n is the order of correction), the generalized valence bond (GVB) method, multi-configurational self-consistent field (MCSCF), configuration interaction (Cl), and coupled cluster theory (CC). As a group, these methods are referred to as correlated calculations. [Pg.22]

Hartree -Fock or Self-Consistent Field (SCF) Method Spin Optimized Self-Consistent Field Method Configuration Interaction Iterative Natural Orbital Method Multi-Configuration SCF Many Body Perturbation Theory Valence-Bond Method Pair-Function or Geminal Method... [Pg.139]


See other pages where Multi-configuration self-consistent field valence bond theory is mentioned: [Pg.18]    [Pg.3]    [Pg.485]    [Pg.423]    [Pg.217]   


SEARCH



Bond theory

Bonding theory

Bonds valence bond theory

Multi configuration

Multi-Configuration Self Consistent Field

Multi-configuration self-consistent

Multi-configurational self consistent field

Self multi-configuration

Self valence

Self-Consistent Field

Self-bond

Self-consistent field theory

Self-consistent theory

Self-consisting fields

Valence bond configurations

Valence bond theory

Valence configurations

Valence theory

Valency configuration

Valency theory

© 2024 chempedia.info