Molecular mechanics, coupled with density functional theory

Most molecular quantum-mechanical methods, whether SCF, Cl, perturbation theory (Section 16.3), coupled cluster (Section 16.4), or density functional (Section 16.5), begin the calculation with the choice of a set of basis functions Xn which are used to express the MOs (pi as = IiiCriXr [Eq. (14.33)]. (Density-functional theory uses orbitals called Kohn-Sham orbitals P that are expressed as (pf = 1,iCriXn see Section 16.5.) The use of an adequate basis set is an essential requirement for success of the calculation. 

ACES II Anharmonic Molecular Force Fields Bench-mark Studies on Small Molecules Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Core-Valence Correlation Effects Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field G2 Theory Heats of Formation Hybrid Methods Hydrogen Bonding 1 M0ller-Plesset Perturbation Theory NMR Data Correlation with Chemical Structure Photochemistry Proton Affinities r 2 Dependent Wave-functions Rates of Chemical Reactions Reaction Path Following Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms Spectroscopy Computational... 

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