Multireference configuration

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

MRCI (multireference configuration interaction) a correlated ah initio method multiconfigurational self-consistent field (MCSCF) a correlated ah initio method... 

This reaction was investigated by Klippenstein and Harding [57] using multireference configuration interaction quantum chemistry (CAS + 1 + 2) to define the PES, variable reaction coordinate TST to determine microcanonical rate coefficients, and a one-dimensional (ID) master equation to evaluate the temperature and pressure dependence of the reaction kinetics. There are no experimental investigations of pathway branching in this reaction. 

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

Figure 2. (rel) = AEf2 and C(nonrel) = AE12.A, iiA, at each iteration of the solution of Eq. (15b) for OH + H2 using multireference configuration interaction wave functions. 

Since the time that Bowen s and co-workers article was published, the theory based on the BO approximation, except for one very recent multireference configuration interaction (MRCI) calculation by Chang et al. [127], has been unable to produce a value of the LiH adiabatic electron affinity that... 

Of the five group-13 elements, only B and A1 have experimentally well characterized electron affinities. Lists of recommended EAs [50,51] show errors ranging from 50% to 100% for Ga, In, and T1. Very few calculations have appeared for the latter atoms. These include the multireference configuration interaction (MRCI) ofAmau etal. using pseudopotentials [52], our relativistic coupled cluster work on T1 [45], and the multiconfiguration Dirac-Fock (MCDF) computation of Wijesundera [53]. 

Equilibrium Bond Distance and the Harmonic Frequency for N2 from the 2-RDM Method with 2-Positivity (DQG) Conditions Compared with Their Values from Coupled-Cluster Singles-Doubles with Perturbative Triples (CCD(T)), Multireference Second-Order Perturbation Theory (MRPT), Multireference Configuration Interaction with Single-Double Excitations (MRCI), and Full Configuration Interaction (FCI)". 

A. Koslowski, M. E. Beck, and W. Thiel. Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach, J. Comput. Chem., 24 714-726 (2003). 

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

K. Stark, H-J. Werner, An accurate multireference configuration interaction calculation of the potential energy surface for the F+H2 HF+H reaction, J. Chem. Phys. 104 (1996) 6515. 

M.P. Deskevich, M.Y. Hayes, K. Takahashi, R.T. Skodje, D.J. Nesbitt, Multireference configuration interaction calculations for the F(2P)+HC1 HF+C1(2P) reaction A correlation scaled ground state (12A ) potential energy surface, J. Chem. Phys. 124 (2006) 224303. 

H. Dachsel, R. Shepard, J. Nieplocha, and R. J. Harrison,/. Comput. Chem., 18,430 (1997). A Massively Parallel Multireference Configuration Interaction Program The Parallel COLUMBUS Program. 

D. E. Woon andT. H. Dunningjr.,/. Chem. Phys., 99,1914 (1993). Benchmark Calculations with Correlated Molecular Wave Functions. I. Multireference Configuration Interaction Calculations for the Second Row Diatomic Hydrides. 

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. 

Spin-Orbit Matrix Elements for Internally Contracted Multireference Configuration Interaction Wavefunctions. 

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