Density functional theory applications to transition metal problems

Koch, W., Hertwig, R. H., 1998, Density Functional Theory Applications to Transition Metal Problems , in Encyclopedia of Computational Chemistry, Schleyer, P. v. R. (Editor-in-Chief), Wiley, Chichester. 

Basis Sets Correlation Consistent Sets Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Density Functional Theory Applications to Transition Metal Problems G2 Theory Metal Complexes MpUer-Plesset Perturbation Theory Transition Metal Chemistry Transition Metals Applications. 

CSM = continuum solvation model COSMO = conductorlike screening model COSMO-RS = generalization of COSMO to real solvents QC = quantum chemical PCM = polarizable continuum model SAS = solvent accessible surface SES = solvent excluding surface NPPA = average number of segments per full atom vdW = van der Waals, VWN = Vosko-Wilk-Nusair functional (see Density Functional Theory Applications to Transition Metal Problems). 

DENSITY FUNCTIONAL THEORY APPLICATIONS TO TRANSITION METAL PROBLEMS 689... 

Density Functional Theory Applications to Transition Metal Problems... 

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. 

Basis Sets Correlation Consistent Sets Benchmark Studies on Small Molecules Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Configuration Interaction PCI-X and Applications Core-Valence Correlation Effects Coupled-cbister Theory Density Functional Applications Density Functional Theory (DFT), Har-tree-Fock (HF), and the Self-consistent Field Density Functional Theory Applications to Transition Metal Problems Electronic Structure of Meted and Mixed Nonstoi-chiometric Clusters G2 Theory Gradient Theory Heats of Formation Hybrid Methods Metal Complexes Relativistic Effective Core Potential Techniques for Molecules Containing Very Heavy Atoms Relativistic Theory and Applications Semiempiriced Methetds Transition Metals Surface Chemi-ced Bond Transition Meted Chemistry. 

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