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Daniel Gebremedhin and Charles Weatherford Canonical two-range addition theorem for slater-type orbitals International Journal of Quantum Chemistry 113

Version of Record online: 28 AUG 2012 | DOI: 10.1002/qua.24319

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Quantum chemical molecular orbital calculations typically use atom-centered radial Gaussian orbitals. An alternative is represented by Slater-type orbitals (STOs) that possess the required cusp at the atomic nucleus and the correct asymptotic decay at large distances, but introduce computational difficulties. A new compact addition theorem, presented here, facilitates the computation of multicenter integrals over STOs.

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