期刊
JOURNAL OF CHEMICAL PHYSICS
卷 121, 期 1, 页码 117-129出版社
AMER INST PHYSICS
DOI: 10.1063/1.1757439
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A rational generator, which fulfills the cusp conditions for singlet and triplet electron pairs, is proposed and applied to explicitly correlated second order Moller-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. (C) 2004 American Institute of Physics.
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