Optimizing basis functions for calculating molecules by SCF methods

Author:

Dement'ev A. I.,Abashkin Yu. G.

Publisher

Springer Science and Business Media LLC

Subject

General Chemistry

Reference22 articles.

1. C. C. J. Roothaan and P. S. Bagus, ?Atomic self-consistent field calculations by the expansion method,? in: Methods in Computational Physics, Academic Press, New York (1963), pp. 47?94.

2. S. Huzinaga, ?Gaussian-type functions for polyatomic systems,? J. Chem. Phys.,42, No. 4, 1293?1302 (1965).

3. T. H. Dunning and P. J. Hay, ?Gaussian basis sets for molecular calculations,? in: Methods of Electronic Structure Theory, Plenum Press, New York (1977).

4. R. Ditchfield, W. J. Hehre, and J. Pople, ?Self-consistent molecular orbital methods. 9. An extended Gaussian-type basis for molecular orbital studies of organic molecules,? J. Chem. Phys.,54, No. 2, 724?728 (1971).

5. U. Kaldor, ?Spin-extended Hartree-Fock functions for atomic boron,? J. Chem. Phys.,49, No. 1, 6?8 (1968).

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