Advances in quantum chemistry. / Volume 3 by Per-Olov (Editor); Lowdin

By Per-Olov (Editor); Lowdin

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In most single-center calculations one desires that the orbitals should peak at the off-center nuclei, which requires that n/c be roughly equal to the origin-nuclei distance and to some extent fixes the n/[ ratio. It is therefore only through k that the half band width can be varied, and Table V shows Single-Center Molecular Wave Functions 41 TABLE V SOLUTION OF EQ. 33 3 0 that the higher n, the smaller k and hence 1 become; in other words, peaking is directly related to n and optimum peaking requires optimum n values.

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20, 1024. MCLEAN,A. D. (1960). J . Chem. Phys. 32, 1595. MCLEAN, D. (1963a). J. Chem. Phys. 38, 1347. MCLEAN,A. D. (1963b). J. Chem. Phys. 39,2653. MCLEAN,A. D. (1964). J. Chem. Phys. 40,2774. MERRYMAN, P. M. (1959). Unpublished work. MOCCIA,R. (1962). J. Chem. Phys. 37, 910. MOCCIA,R. (1 964a). J . Chem. Phys. 40, 2164. MOCCIA,R. (1964b). J. Chem. Phys. 40, 2176. MOCCIA,R. J. Chem. Phys. 40,2186. MBLLER, C . , and PLESSET, M. S. (1934). Phys. Rev. 46, 618. MOSKOWITZ, J. W. (1965). J. Chem. Phys.

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