A b i n i t i o model calculations for benzene

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Abstract
By using calculational procedures that (a) perform a variational calculation on a portion of molecular electronic structure and (b) project the best representation of a set of orbitals into a basis set reduced in size, a model calculation of benzene can be produced from a four CH unit fragment of the molecule. The two terminal CH units are the fixed part which are defined by projection from the result of the last variational calculation on the middle two CH units. The self-defining cycles are continued until consistency between cycles is reached. All electron repulsion integrals are evaluated exactly for the four CH unit fragment. The full benzene molecular wavefunction may then be constructed by replicating the variational space of the calculation in a ring reproducing the benzene molecular geometry. Several variants of the calculation have been examined and are reported.