Abstract
The so-called “superposition error” is investigated for different Gaussian basis sets used in the SCF calculations of the interaction energy between neon atoms. The results show that unless the counterpoise method [1] is applied, a qualitatively wrong description of interaction can be obtained. This is observed even for the basis sets which give fairly accurate atomic energies. It is shown that, despite large super-position error, basis sets fitted to the exact density [2] can provide very reasonable results if the counterpoise method is applied.
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References
Boys, S. F., Bernardi, F.: Mol. Phys. 19, 553 (1970) and Refs. therein
Kołos, W., Leś, A.: Intern. J. Quantum Chem. 6, 1101 (1972)
Bertoncini, P., Wahl, A. C.: Phys. Rev. Letters 25, 991 (1970)
Liu, B., McLean, A. D.: J. Chem. Phys. 59, 4557 (1973)
Lischka, H.: J. Am. Chem. Soc. 96, 4761 (1974)
Jeziorski, B., van Hemert, M.: Mol. Phys. 31, 716 (1976)
Chałasiński, G., Jeziorski, B.: Mol. Phys. 32, 81 (1976)
Kestner, N. R.: J. Chem. Phys. 48, 252 (1968)
Ransil, B. J.: J. Chem. Phys. 34, 2109 (1961)
Phillipson, P. E.: Phys. Rev. 125, 1921 (1962)
Roothaan, C. J., Weiss, A. W.: Rev. Mod. Phys. 32, 198 (1960)
Ostlund, N. S., Merifield, D. L.: Chem. Phys. Letters 39, 612 (1976)
Johansson, A., Kollman, P., Rothenburg, S.: Theoret. Chim. Acta (Berl.) 29, 167 (1973)
Jönsson, B., Karlström, G., Weenerström, H.: Chem. Phys. Letters 30, 58 (1975)
Urban, M., Hobza, P.: Theoret. Chim. Acta (Berl.) 36, 207, 215 (1975)
van der Avoird, A., Wormer, P. E. S.: J. Chem. Phys. 62, 3326 (1975)
Pecul, K.: in press (Theoret. Chim. Acta (Berl.))
Clementi, E.: IBM J. Res. Develop. 9, 2 (1965)
Bulski, M.: Mol. Phys. 29, 1171 (1975)
Jeziorski, B., Bulski, M., Piela, L.: Intern. J. Quantum Chem. 10, 281 (1976)
Bulski, M.: to be published
van Duijneveldt, F. B.: IBM Res. J. 945 (1971)
Leś, A.: Ph.D. Thesis, University of Warsaw (1976)
Gilbert, T., Wahl, A. C.: J. Chem. Phys. 47, 3425 (1967)
Reinsch, E. A., Meyer, W.: unpublished results
Matsuoka, O., Clementi, E., Yoshimine, M.: J. Chem. Phys. 64, 1351 (1976) and Refs. therein
Diercksen, G. F. H., Kraemer, W. P., Roos, B. O.: Theoret. Chim. Acta (Berl.) 36, 249 (1975)
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This work was partly supported by the Polish Academy of Sciences within the project MR-I.9.
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Bulski, M., Chałasiński, G. On basis set effects in SCF calculations of the interaction energy between closed-shell atoms. Theoret. Chim. Acta 44, 399–404 (1977). https://doi.org/10.1007/BF00547832
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DOI: https://doi.org/10.1007/BF00547832