Abstract
A method of forming the CI Hamiltonian matrix directly from a list of Bonded Functions and the MO-SCF wavefunction is proposed. For small expansions (circa 500 members) this method is definitely more efficient than the normal symbolic techniques and can be more efficient than iterative energy construction techniques.
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Scott, J.M., Sutcliffe, B.T. Direct formation of the CI Hamiltonian matrix from an expansion of Bonded Functions. Theoret. Chim. Acta 39, 289–300 (1975). https://doi.org/10.1007/BF00551540
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DOI: https://doi.org/10.1007/BF00551540