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Calculation of integrals for overlap electron density scattering factors

✍ Scribed by Rae, A. D. ;Wood, R. A.

Book ID: 114522435
Publisher: International Union of Crystallography
Year: 1978
Weight: 320 KB
Volume: 34
Category: Article
ISSN: 0567-7394
DOI: 10.1107/s0567739478001497

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A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin ␣-functions äs coefficients. The exponentials in the ␣-functions are expanded, leading to representation in terms of stored E and