SCVB treatment with corresponding orbitals

The SCVB method can also be used to study the tt system of the allyl radical. As we have seen already, only one of the two standard tableaux ffinctions is required because of the symmetry of the molecule. We show the results in Table 10.4, where we see that one arrives at 85% of the correlation energy from the largest MCVB calculation in Table 10.2. There is no entry in Table 10.4 for the EGSO weight, since it would be 1, of course. 

In Fig. 10.1 we show an altitude drawing of the orbital amplitude of the first of the SCVB orbitals of the allyl n system. The third can be obtained by merely reflecting this one in the y-z plane of the molecule. It is seen to be concentrated at 

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