Abstract
A comprehensive analysis of the reliability of computed first- and second-order properties is attempted. The best and most recent experimental and theoretical data available in the literature have been compiled and compared to those obtained using moderately sized and extensive basis sets in calculations at the coupled Hartree-Fock level. It is concluded that prediction of the properties dealt with in this paper is, in general, safe though there are certain problems concerning the description of charge density polarization phenomena.
Similar content being viewed by others
References
Thomsen, K., Swanstrøm, P.: Mol. Phys. 26, 735 (1973)
Salez, C., Veillard, A.: Theoret. Chim. Acta (Berl.) 11, 441 (1968)
Van Duijnefeldt, F. B.: IBM J. Res. RJ 945 (1971)
Diercksen, G. H. F., Kraemer, W. P., Roos, B. O.: Theoret. Chim. Acta (Berl.) 36, 249 (1975)
Von Niessen, W., Diercksen, G. H. F., Kraemer, W. P.: Quantum Chemistry: State of the Art. Proceedings of the SCR Atlas Symposium No. 4 (Oxford 1974)
Diercksen, G. H. F., Kraemer, W. P.: MUNICH Molecular Program System, Technical Report (Max-Planck-Institut für Physik und Astrophysik, München), to be published
Thomsen, K., Swanstrøm, P.: Mol. Phys. 26, 751 (1973)
De Leeuw, F. H., Dymanus, A.: J. Mol. Spectry. 48, 427 (1973)
Tessman, J. R., Kahn, A. H., Shockley, W.: Phys. Rev. 92, 890 (1953)
Kolker, H. J., Karplus, M.: J. Chem. Phys. 39, 2011 (1963)
Ransil, B. J.: Rev. Mod. Phys. 32, 245 (1960)
Sadlej, A. J., Jaszuński, M.: Mol. Phys. 22, 761 (1971)
Stevens, R. H., Lipscomb, W. N.: J. Chem. Phys. 41, 184 (1964)
Epstein, I. R.: J. Chem. Phys. 53, 1881 (1970)
Oddershede, J., Jørgensen, P., Beebe, N. H. F.: J. Chem. Phys. 63, 2996 (1975)
Bender, C. F., Davidson, E. R.: J. Chem. Phys. 49, 4989 (1968)
Cade, P. E., Huo, W. H.: J. Chem. Phys. 47, 614 (1967)
Muenter, J. S., Klemperer, W.: J. Chem. Phys. 52, 6033 (1970)
Ehrlich, P.: Z. Anorg. Allgem. Chem. 249, 219 (1942)
Karplus, M., Kolker, H. J.: J. Chem. Phys. 38, 1263 (1963)
Okniński, A., Sadlej, A. J.: Acta Phys. Polon. A48 (3) (1975)
Sadlej, A. J., Raynes, W. T.: Chem. Phys. 7, 383 (1975)
Noble, P. N., Kortzeborn, R. N.: J. Chem. Phys. 52, 5375 (1970)
Chan, S., Das, T. P.: J. Chem. Phys. 37, 1527 (1962)
Epstein, S. T.: J. Chem. Phys. 42, 2897 (1965)
Hindermann, D. K., Cornwell, C. D.: J. Chem. Phys. 48, 4148 (1968)
Kolker, H. J., Karplus, M.: J. Chem. Phys. 41, 1259 (1964)
Ditchfield, R.: J. Chem. Phys. 56, 5688 (1972)
Ditchfield, R.: Mol. Phys. 27, 789 (1974)
Pople, J. A., Schneider, W. G., Bernstein, H. J.: High resolution nuclear magnetic resonance. New York: McGraw-Hill 1959
Neumann, D., Moskowitz, J. W.: J. Chem. Phys. 49, 2056 (1968)
Clough, S. A., Beers, Y., Klein, G. P., Rothman, L. S.: J. Chem. Phys. 59, 2254 (1973)
Verhoeven, J., Dymanus, A.: J. Chem. Phys. 52, 3222 (1970)
Eisenberg, D., Kauzmann, W.: The structure and properties of water. Oxford: University Press 1969
Liebmann, S. P., Moskowitz, J. W.: J. Chem. Phys. 54, 3622 (1971)
Arrighini, G. P., Guidotti, G., Salvetti, O.: J. Chem. Phys. 52, 1037 (1970)
Jaszuński, M., Okniński, A., Sadlej, A. J.: Acta Phys. Polon. A41, 595 (1972)
Taft, H., Dailey, B. P.: J. Chem. Phys. 51, 1002 (1969)
Jaszuński, M., Sadlej, A. J.: Theoret. Chim. Acta (Berl.) 27, 135 (1972)
Raynes, W. T., Davies, A. M., Cook, D. B.: Mol. Phys. 21, 123 (1971)
Arrighini, G. P., Maestro, M., Moccia, R.: J. Chem. Phys. 52, 6411 (1970)
Arrighini, G. P., Maestro, M., Moccia, R.: Chem. Phys. Letters 7, 351 (1970)
Perkins, A. J.: J. Chem. Phys. 68, 654 (1969)
Werner, H.-J., Meyer, W.: Mol. Phys. 31, 855 (1976)
Rosenberg, B. J., Shavitt, I.: J. Chem. Phys. 63, 2162 (1975)
Green, S.: J. Chem. Phys. 54, 827 (1971)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Swanstrøm, P., Kraemer, W.P. & Diercksen, G.H.F. Calculation of molecular one-electron properties. Theoret. Chim. Acta 44, 109–127 (1977). https://doi.org/10.1007/BF00549095
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00549095