Multireference configuration interaction affinity

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]. 

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. 

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