Multireference configuration interaction method

Wemer H-J 1987 Matrix-fomuilated direct multiconfigurational self-consistent field and multireference configuration interaction methods Achr Chem. Phys. 69 1... 

Grimme S, Waletzke M (1999) A combination of KohnSham density functional theory and multireference configuration interaction methods. J Chem Phys 111 5645—5655... 

An implementation of the configuration-selecting multireference configuration-interaction method on massively parallel architectures 95... 

The long-standing interest of Boyd and his coworkers in radicals and radical ions has led to many papers since 1993 on hyperfine structures. These papers have pushed the conventional multireference configuration interaction methods to the limits of the available computers, tested the predictive ability of various functionals commonly used in DFT calculations, and, among other topics, modeled the effect of a noble gas matrix on the hyperfine structures of radicals. Recent research focused primarily on radicals formed as a consequence of radiation damage to DNA. 

Szalay, P. G. Bartlett, R. J. Approximately extensive modifications of the multireference configuration interaction method a theoretical and practical analysis, J. Chem. Phys. 1995,103, 3600-3612. 

P. G. Szalay and R. J. Bartlett, /. Chem. Phys., 103, 3600 (1995). Approximately Extensive Modifications of the Multireference Configuration Interaction Method A Theoretical and Practical Analysis. 

C. Woywod, W. Domcke, A. L. Sobolewski, and H-J Werner, Characterization of the 5,-5 conical intersection in pyrazine using ab initio multiconfiguration self-consistent-field and multireference configuration-interaction methods, J. Chem. Phys. 100 1400 (1994) G Stock and W. Domcke, Femtosecond spectroscopy of ultrafast nonadiabatic excited-state dynamics on the basis of ab initio potential-energy surfaces the S2 state of pyrazine, J. Phys. Chem. 97 12466 (1993). 

Alekseyev AB, Liebermann H-P, Buenker RJ (2004) Spin-oibit multireference configuration interaction method and applications to systems containing heavy atoms. In Hirao K, Ishikawa Y (eds) Recent advances in relativistic molecular theory. World Scientific, Singapore... 

These calculations used a high level of theory including electron correlation via the multireference configuration interaction method. However, they suffer from the gross simplification of the surface of the solid oxide to a simple gas-phase dimer. 

A good qualitative insight into the transitions involved in the color change of sensors can usually be obtained from density functional theory (DFT) and other theoretical methods that have proved to be a very accurate tool for theoretical studies in supramolecular chemistry.DFT appears to be a reasonably accurate theoretical method that is both widely available in various software packages and can be run on personal computers, that is, does not necessarily require Unix or Unix-like environments, servers, and so on. On the other hand, multireference configuration interaction methods typically offer accuracies of about 0.1 eV... 

The eigenvalue equation (102) is solved for the lowest root which is then designated Ea- If the matrix elements of the effective hamiltonian are given by equations (103), (104) and (130) then solution of (102) for the lowest root is entirely equivalent to the limited multireference configuration interaction method usually designated MR-CISD in the Brillouin-Wigner form. We shall designate this method MR-BWCISD. 

The matrix elements for the multireference configuration interaction method in the Brillouin-Wigner form defined in section 7.2 can be corrected in the same way as the single reference formulation. Introducing the denominator correction into the matrix element (92) for the reaction operator gives the following expression... 

Engels B (1994) A detailed study of the configuration selected multireference configuration-interaction method combined with perturbation-theory to correct the wave-function. J Chem... 

The augmented correlation consistent basis sets, when combined with coupled cluster or multireference configuration interaction methods, have been found to provide an accurate description of atomic electron affinities. The calculated EAs of boron and fluorine are summarized in Table 26 and the basis set convergence errors are plotted in Figure 13. The values of the EAs of these two atoms, 6.39 0.23 kcal mol (B) and 78.82 kcal mol" (F), respectively (corrected for spin-orbit effects), bracket the EAs of the other first-row atoms. 

Szalay PG, Muller T, Gidofalvi G, Lischka H, Shepard R. Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Apphcations. Chem Rev. 2011 112 108-181. 

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