Interacting fragment configurations

Fig. 3. Interacting fragment configurations (IFC) for reactant and product diabatic wavefunctions for a 2 + 2 addition, la—Id are no-bond reactant-like configurations while II is a triplet-triplet Heitler-London configuration.

In the present work we present the generalisation of the theory to the case of K interacting fragments one of which may be described by an open shell configuration. This extension implies a drastic modification of the procedure which is here reported in full detail. 

Table 6 EDA results of [Mo(ZnH)i2] at BP86/TZ2P+. The interacting fragments are Mo(5i 4

For acyclic fragments and molecules, the principle of longest pathways has been implemented in CORINA (sec Figure 2-95) i.e., since no ch configuration is specified, all torsions arc set to anti in order to minimize steric interactions. 

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