Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 106, Issue 4, Pages 280-286Publisher
SPRINGER-VERLAG
DOI: 10.1007/s002140100281
Keywords
explicitly correlated methods; R12 methods; Moller-Plesset-R12 calculations; three-electron integrals; resolution-of-identity approximation
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An algorithm is presented for the efficient evaluation of two types of one-center three-electron Gaussian integrals. These integrals are required to avoid the resolution-of-identity (RI) approximation in explicitly correlated linear R12 methods. Without the RI approximation, it is possible to enforce rigorously the strong orthogonality of the second-order Moller-Plesset R12 ansatz. A test calculation is performed using atomic Gaussian-type orbitals of the neon atom.
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