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Wolfhard H. G. Koch Explicit and implicit multi-center integrations International Journal of Quantum Chemistry 113

Version of Record online: 29 NOV 2012 | DOI: 10.1002/qua.24363

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Central to most quantum chemistry methods is the evaluation of ``restricted'' Fock-matrix elements over basis functions localized at nuclear centers. Here, it is shown how multi-center one-electron nuclear attraction and two-electron repulsion integrals can be efficiently expanded in terms of one and two-center integrals of Coulomb,” exchange,” and hybrid type.

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