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ABSTRACT

An ALGOL procedure is given for automatically generating formulas for matrix elements arising in the variational solution of the Schrödinger equation for many-electron systems.

REFERENCES

• 1: REEVES, C. M. Electronic wavefunctions: a general procedure for automatic computation illustrated by an application to the water molecule. Ph.D. diss. Cambridge, 1957.
• 2: BOYS, S. F., AND REEVES, C.M. (to be published)
• 3: --, COOK, G. B., REEVES, C. M., AND SHAVITT, I. Automatic fundamental calculations of molecular structure. Nature 178 (Dec. 1956), 1207.
• 4: REEVES, C.M. Use of Gaussian functions in the calculation of wavefunctions for small molecules: I. Preliminary investigations. J. Chem. Phys. 39 (July 1963), 1.
• 5: -- AND HARRISON, M.C. Ibid. II. The Ammonia molecule. J. Chem. Phys. 39 (July 1963), 11.
• 6: -- AND FLETCHER, R. Ibid. III. The orbital basis and its effect on valence. J. Chem. Phys. 32 (June 1965), 4075.
• 7: H. D. Wactlar , M. P. Barnett, Mechanization of tedious algebra—the e coefficients of theoretical chemistry, Communications of the ACM, v.7 n.12, p.704-710, Dec. 1964 [doi>10.1145/355588.365113]
• 8: CooK, G.B. The quantitative calculation of molecular wavefunctions and energies. Ph.D. dissertation, Cambridge, 1954.
• 9: FLETCHER, R., AND REEVES, C. M. A mechanization of algebraic differentiation and the automatic generation of formulae for molecular integrals of Gaussian orbitals, Comp. J . 6 (Oct. 1963), 287.
• 10: BOYS, S. F., AND COOK, G. B. Mathematical problems in the complete quantum predictions of chemical phenomena. Rev. Mod. Phys. 82 (April 1960), 285.