Popular Energetic Density Functionals

However, analytical expressing the total energy requires the use of suitable approximations, whereas for chemical interpretation of bonding the electronic localization information extracted from energy is compulsory. This subject is in next focused followed by a review of the popular energetic density functionals and approximations. 

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Although a wide variety of theoretical methods is available to study weak noncovalent interactions such as hydrogen bonding or dispersion forces between molecules (and/or atoms), this chapter focuses on size consistent electronic structure techniques likely to be employed by researchers new to the field of computational chemistry. Not stuprisingly, the list of popular electronic structure techniques includes the self-consistent field (SCF) Hartree-Fock method as well as popular implementations of density functional theory (DFT). However, correlated wave function theory (WFT) methods are often required to obtain accmate structures and energetics for weakly bound clusters, and the most useful of these WFT techniques tend to be based on many-body perturbation theory (MBPT) (specifically, Moller-Plesset perturbation theory), quadratic configuration interaction (QCI) theory, and coupled-cluster (CC) theory. 

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