Comprehensive strategy for the calculati
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Herbert W. Jones
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Article
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1997
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John Wiley and Sons
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English
โ 141 KB
๐ 1 views
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 โฃ-functions รคs coefficients. The exponentials in the โฃ-functions are expanded, leading to representation in terms of stored E and