Configuration interaction, complete

This last modification does not however represent the limit of refinement which can be made to the ligand field theory since it is possible to remove the assumption of hydrogenic angular dependence, and to allow also for complete configuration interaction between the appropriate... 

The most accurate allowance for the correlation effects was made by Schaefer et al. [59]. An SCF calculation was supplemented by inclusion of the complete configurational interaction among all the single- and double-excited configurations (37528 for C2V structure and 74740 for the form). A lowering of the barrier was 2.9 kcal/mol and the allowance made for higher excitations added to this value 0.5 kcal/mol to give ultimately 8.1 kcal/mol. 

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