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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 33, 1977 - Issue 1
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Original Articles

Non-empirical pseudopotentials for molecular calculations

I. The PSIBMOL algorithm and test calculations

, &
Pages 159-180 | Received 19 Jul 1976, Published online: 22 Aug 2006

References

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  • References to semi-empirical methods until 1974 can be found in reference [5]. See also Schwarz W.H.E. Chang T.C. Habitz P. (to be published) (private communication)
  • References to non semi-empirical methods until 1974 can be found in reference [5]. Some new relevant papers are quoted below. Dixon R.N. Hugo J.M.V. Molec. Phys. 1975 29 953 953 Coffey, P., Ewig, C. S., and van Wazer, J. R., 1975, J. Am. chem. Soc., 97, 1656. Ewig, C. S., Coffey, P., and van Wazer, J. R., 1975, Inorg. Chem., 14, 1848. Ewig, C. S., and van Wazer, J. R., 1975, J. chem. Phys., 63, 4035. McWilliams, D., and Huzinaga, S., 1975, J. chem. Phys., 63, 4678. Horn, M., and Murrell, J. N., 1974, J. chem. Soc., Faraday Trans. II, 70, 769. Murrell, J. N., and Vincent, I. G., 1975, J. chem. Soc., Faraday Trans. II, 71, 890.
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  • Topiol , S. , Moskowitz , J.W. , Melius , C.F. , Newton , M.D. and Jafri , J. 1976 . Ab initio effective potentials for atoms of the first three rows of the periodic table, ERDA Research and Development Report , New York University .
  • Redondo , A. , Goddard , , W. A. III and McGill , T.C. to be published
  • Kahn , L.R. , Baybutt , P. and Truhlar , D.G. to be published
  • Chang , T.C. , Habitz , P. , Pittell , B. and Schwarz , W.H.E. 1974 . Theor. Chim. acta (Berl.) , 24 : 263 – 263 .
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  • Hehre , W.J. , Stewart , R.F. and Pople , J.A. 1969 . J. chem. Phys. , 51 : 2657 – 2657 . Hehre, W. J., Ditchfield, R., Stewart, R. F., and Pople, J. A., 1970, J. chem. Phys., 52, 2769.
  • Sutton , L.E. 1958 and 1965 . See Interatomic Distances , London : Chemical Society . Spec. Publ. 11–18.
  • Nicolas , G. , Barthelat , J.C. and Durand , Ph. 1976 . J. Am. chem. Soc. , 98 : 1346 – 1346 . Durand, Ph., and Barthelat, J. C., 1976, Localization and Delocalization in Quantum Chemistry, Vol. II, edited by O. Chalvet, R. Daudel, S. Diner and J. P. Malrieu (D. Reidel), p. 91.
  • Abramowitz , M. and Stegun , I.A. 1970 . Handbook of Mathematical Functions , 443 – 443 . National Bureau of Standards .

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