Abstract
The effects of Gaussian basis set contraction and addition of polarization functions on H2O localized orbitals have been studied at the experimental geometry. It is shown that the electric moments and moment features of localized orbitals are not influenced very much by basis set quality variations, as going from medium size to enlarged basis sets. The difference between bond pair and lone pair charge densities was found to be larger on approaching the Hartree-Fock limit. A minimal basis set, however, does not suitably characterize the localized charge distributions.
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References
Deutsch, P. W., Curtiss, L. A.: Chem. Phys. Letters39, 588 (1976)
Hariharan, P. C., Pople, J. A.: Theoret. Chim. Acta (Berl.)28, 213 (1973)
Poirier, R. A.: M.Sc. thesis, Sudbury, Canada (1976)
Dunning, T. H.: J. Chem. Phys.53, 2823 (1970)
Dunning, T. H.: J. Chem. Phys.55, 716 (1971)
Dunning, T. H.: J. Chem. Phys.55, 3958 (1971)
Dunning, T. H., Pitzer, R. M., Aung, S.: J. Chem. Phys.57, 5044 (1972)
Rosenberg, B. J., Shavitt, I.: J. Chem. Phys.63, 2162 (1975)
Rosenberg, B. J., Ermler, W. C., Shavitt, I.: J. Chem. Phys.65, 4072 (1976)
Clementi, E., Popkie, H.: J. Chem. Phys.57, 1077 (1972)
Hehre, W. J., Stewart, R. F., Pople, J. A.: J. Chem. Phys.51, 2657 (1969)
Kapuy, E., Kozmutza, C., Stephens, M. E.: Theoret. Chim. Acta (Berl.)43, 175 (1976)
Kozmutza, C.: thesis submitted for the degree of candidate in physical sciences (in Hungarian), Budapest (1976)
Kozmutza, C., Kapuy, E., Stephens, M. E.: to be published
Cade, P. E., Sales, K. D., Wahl, A. C.: J. Chem. Phys.44, 1973 (1966)
Cade, P. E., Huo, W. M.: J. Chem. Phys.47, 614 (1967)
Edmiston, C., Ruedenberg, K.: Rev. Mod. Phys.35, 457 (1963)
von Niessen, W., Diercksen, G. H. F., Kraemer, W. P.: Proceedings of the SCR Atlas Symp. No. 4, Oxford, 1974, eds. Saunders, V. R., Brown, G., p. 221 (1975)
Møller, C., Plesset, M. S.: Phys. Rev.46, 618 (1934); Kapuy, E., Török, F.: Quantum theory of atoms and molecules (in Hungarian), Akadémiai Kiadó, Budapest, 1975
Robb, M. A., Haines, W. J., Csizmadia, I. G.: J. Am. Chem. Soc.95, 42 (1973)
Daudel, R., Goddard, J. D., Csizmadia, I. G., in: Theoretical organic chemistry, vol. 2. Amsterdam: Elsevier, 1977
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Kapuy, E., Kozmutza, C., Daudel, R. et al. Basis set dependence of localized orbitals. Theoret. Chim. Acta 50, 31–38 (1978). https://doi.org/10.1007/BF00552492
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DOI: https://doi.org/10.1007/BF00552492