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• W2068320807 startingPage "117" @default.
• W2068320807 abstract "A rational generator, which fulfills the cusp conditions for singlet and triplet electron pairs, is proposed and applied to explicitly correlated second order Møller–Plesset perturbation theory calculations. It is shown that the generator in conjunction with frozen geminals improves the convergence of correlation energy without introducing any variational parameters in explicitly correlated functions. A new scheme for three-electron integrals based on numerical quadratures is also illustrated. The method is tested for the convergence of reaction enthalpies with various basis sets." @default.
• W2068320807 created "2016-06-24" @default.
• W2068320807 creator A5049168710 @default.
• W2068320807 date "2004-06-18" @default.
• W2068320807 modified "2023-10-14" @default.
• W2068320807 title "Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures" @default.
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• W2068320807 doi "https://doi.org/10.1063/1.1757439" @default.
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