Multiconfigurational density function theory

In the study of biscarbenes and related species, density functional theory (DFT) [52,53] and so-called multiconfigurational (MC) [54] methods have been widely used. 

Density functional theory studies arene chromium tricarbonyls, 5, 255 beryllium monocyclopentadienyls, 2, 75 chromium carbonyls, 5, 228 in computational chemistry, 1, 663 Cp-amido titanium complexes, 4, 464—465 diiron carbonyl complexes, 6, 222 manganese carbonyls, 5, 763 molybdenum hexacarbonyl, 5, 392 and multiconfiguration techniques, 1, 649 neutral, cationic, anionic chromium carbonyls, 5, 203-204 nickel rj2-alkene complexes, 8, 134—135 palladium NHC complexes, 8, 234 Deoxygenative coupling, carbonyls to olefins, 11, 40 (+)-4,5-Deoxyneodolabelline, via ring-closing diene metathesis, 11, 219... 

The computational model capable of yielding accurate spin-spin coupling constants is the multiconfigurational self-consistent field (MCSCF) model, and before the advent of density functional theory, spin-spin coupling constants in small systems were often... 

Configuration Interaction by Perturbation with Multiconfigurational Zero-Order Wave Function Selected by Iterative Process Configuration Interaction with Singles and Doubles Density Functional Theory Effective Core Potential Generalized Gradient Approximation Hartree-Fock... 

Grafenstein J, Cremer D (2000) The combination of density functional theory with multiconfigurational methods - CAS-DFT, Chem Phys Lett, 316 569-577... 

Gusarov S, Malmquist P-A, Lindh R, Roos BO (2004) Correlation potentials for a multiconfigurational-based density functional theory with exact exchange, Theor Chem Acc, 112 84-94... 

The excited-state quantum chemical methods used in the research presented in this chapter are based on time-dependent density functional theory (TD-DFT) [61, 62] or multiconfigurational ab initio theory. Since many excellent reviews of these... 

Configuration Interaction Density Functional Theory Equation of Motion CCSD Multiconfiguration-SCF Moller Plesset 2nd Order Multireference Cl Multistate CASPT2 Restricted Active Space SCF Restricted Hartree Fock Symmetry Adapted Cluster-CI Self Consistent Field Singlestate CASPT2... 

In this substection we will shortly discuss the computational methods used for calculation of the spin-spin coupling constants. Two main approaches available are ab initio theory from Hartree-Fock (or self-consistent field SCF) technique to its correlated extensions, and density function theory (DFT), where the electron density, instead of the wave function, is the fundamental quantity. The discussion here is limited to the methods actually used for calculation of the intermolecular spin-spin coupling constants, i. e. multiconfigurational self consistent field (MCSCF) theory, coupled cluster (CC) theory and density functional theory (DFT). For example, the second order polarization propagator method (SOPPA) approach is not... 

Solutions to the eigenvalue equation (16) can be obtained by any of the standard quantum chemical methods, such as Hartree-Fock SCF, multiconfiguration SCF (MCSCF), Mpller-Plesset perturbation, coupled cluster, or density functional theories. The matrix elements of Hr, a one-electron operator, are readily computed, thus formally the inclusion of solvent effects in the quantum mechanical description of the solute molecule appears quite simple. Moreover, gradients of the eigenvalue E are readily computed. 

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