Self-consistent field method density functional theory hybrid

Density functional theory based methods are now a very popular and rather inexpensive alternative to conventional correlated ab initio methods. However, none of the available DFT methods covers the dispersion energy" which limits their use for interactions of biomolecules. An other limitation to the application of DFT procedures in the realm of biomolecules stems from the fact that the charge transfer interactions (which probably play an important role in the "function of biosystems) are mostly strongly overestimated, though the very good performance of some so-called hybrid methods provides a large improvement. For more details concerning DFT techniques see Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field and Density Functional Theory Applications to Transition Metal Problems. The application of DFT to DNA base pairs is evaluated in Section 3.2.3. 

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... 

AMI AMBER A Program for Simulation of Biological and Organic Molecules CHARMM The Energy Function and Its Parameterization Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Divide and Conquer for Semiempirical MO Methods Electrostatic Catalysis Force Fields A General Discussion Force Fields CFF GROMOS Force Field Hybrid Methods Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods Mixed Quantum-Classical Methods MNDO MNDO/d Molecular Dynamics Techniques and Applications to Proteins OPLS Force Fields Parameterization of Semiempirical MO Methods PM3 Protein Force Fields Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials Quantum Mecha-nics/Molecular Mechanics (QM/MM) SINDOI Parameterization and Application. 

---