Communications: Explicitly correlated second-order Møller–Plesset perturbation method for extended systems
نویسندگان
چکیده
منابع مشابه
Explicitly correlated second order perturbation theory: introduction of a rational generator and numerical quadratures.
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 fun...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3396079