Configuration Interaction MRCI

Complete Active Space Second-Order Perturbation Theory (CASPT2) 

A very efficient method to calculate excited states based on perturbation theory has been developed by Roos et This method, called CASPT2, 

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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]. 

Structures were optimized at the theoretical level described in Table 1, footnote a. Final energies were obtained by using multi-reference configuration interaction (MRCI) wave functions including single and double excitations from die reference wave functions. cFrom Reference 8. 

When MCSCF wavefunctions are used as the reference, the most commonly used methods for recovering the electron correlation are multireference configuration interaction (MRCI) (15) and multireference perturbation theory (MRPT)... 

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.

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