Multi-reference configuration interaction calculations

Ionization energies ftom quasirelativistic pseudopotential multi-reference configuration interaction calculations... 

Multi-reference configuration interaction calculations (MRCI) including the Langhoff-Davidson size-consistency correction. 

Werner and co-workers [2, 21, 34] used internally-contracted multi-reference configuration-interaction (IC-MRCI) calculations, based on state-averaged (three-state) multi-configuration, self-consistent-field (MCSCF) calculations with large atomic orbital basis sets, to determine the three electronically adiabatic C1(F)+H2 PESs in the reactant arrangement L4, 2A, and lA. These all correlate with X( P) + H2. These three adiabatic electronic states are the IC-MRCI approximations to the three lowest eigenfunctions of Hgi, namely... 

Fig. 19.8. Differences between the isotropic Compton profile computed from theory and various experiments. The theoretical data is from a multi-reference configuration interaction (MRCI) calculation in a (5s5p4d3f) basis set of Slater-type functions [104]. Experimental data (+), 25 keV electron impact at 12° [109] ( ), average of Ag Ka and Mo Ka X-ray scattering [108,105] ( ), 160 keV y-ray scattering [105] (O), 160 keV y ray scattering reanalyzed [105,106] (A), 60keV y-ray scattering [107]. The dotted lines enclose the band of uncertainty in the experimental data.

MRCI, multi-reference configuration interaction pseudopotential calculations. 

Multi-Reference Configuration Interaction (MRCI) calculations were subsequently performed on the saddle point, the reagents, and the products, in order to improve the determination of the barrier height and the exoergicity. These calculations, which include single and double excitations from the active orbitals, have been performed by using the direct-CI method [10]. Davidson s correction [11] was also added to account for the effect of unlinked clusters this will be denoted MRCI-I-Q in Table 1. 

Based on all-electron contracted multi-reference configuration interaction (CMRCI) or RCCSD(T) calculations employing the cc-pVXZ basis sets up to X = 5 (quintuple-Q. 

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