Abstract
A self-consistent formalism is proposed for the two-center electron repulsion integrals in the NDDO approximation, based on their expansion in terms of multipole-multipole interactions and free from adjustable parameters.
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Pople, J. A., Santry, D. P., Segal, G. A.: J. Chem. Phys. 43, S129 (1965)
Pople, J. A., Beveridge, D. L.: Approximate molecular orbital theory. New York: McGraw-Hill 1970
Dewar, M. J. S.: The molecular orbital theory of organic chemistry. New York: McGraw-Hill 1969
Murrell, J. N., Harget, A. J.: Semiempirical self-consistent field molecular orbital theory of molecules. Belfast: The Universities Press 1972
Bingham, R. C., Dewar, M. J. S., Lo, D. H.: J. Am. Chem. Soc. 97, 1285 (1975)
Sustmann, R., Williams, J. E., Dewar, M. J. S., Allen, L. C., Schleyer, P. von R.: J. Am. Chem. Soc. 91, 5350 (1969)
Birner, P., Köhler, H.-J., Weiss, C.: Chem. Phys. Letters 27, 347 (1974)
Roothaan, C. C. J.: J. Chem. Phys. 19, 1445 (1951)
Roothaan, C. C. J.: Rev. Mod. Phys. 23, 69 (1951)
Hall, G. G.: Proc. Roy. Soc. Ser. A 205, 541 (1951)
Pariser, R., Parr, R. G.: J. Chem. Phys. 21, 466, 767 (1953)
Dewar, M. J. S., Lo, D. H., Ramsden, C. A.: unpublished work
Parr, R. G.: J. Chem. Phys. 33, 1184 (1960)
Voigt, B.: Theoret. Chim. Acta (Berl.) 31, 289 (1973)
Oleari, L., DiSipio, L., DeMichelis, G.: Mol. Phys. 10, 97 (1966)
Dewar, M. J. S., Lo, D. H.: J. Am. Chem. Soc. 94, 5296 (1972)
See Buckingham, A. D.: Quart. Rev. 13, 183 (1959)
Buehler, R. J., Hirschfelder, J. O.: Phys. Rev. 83, 628 (1951)
Baird, N. C., Dewar, M. J. S.: J. Chem. Phys. 50, 1262 (1969)
Dewar, M. J. S., Haselbach, E.: J. Am. Chem. Soc. 92, 590 (1970)
Klopman, G.: J. Am. Chem. Soc. 86, 4550 (1964)
Dewar, M. J. S., Hojvat, N. L. (Sabelli): J. Chem. Phys. 34, 1232 (1961); Proc. Roy. Soc. Ser. A 264, 431 (1961); Dewar, M. J. S., Sabelli, N. L.: J. Phys. Chem. 66, 2310 (1962).
Ohno, K.: Theoret. Chim. Acta (Berl.) 3, 219 (1964)
Dewar, M. J. S., Thiel, W.: J. Am. Chem. Soc. (in press)
Mataga, N., Nishimoto, K.: Z. Physik. Chem. N.F. 13, 140 (1957)
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Dewar, M.J.S., Thiel, W. A semiempirical model for the two-center repulsion integrals in the NDDO approximation. Theoret. Chim. Acta 46, 89–104 (1977). https://doi.org/10.1007/BF00548085
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DOI: https://doi.org/10.1007/BF00548085