Explicitly correlated second order perturbation theory: introduction of a rational generator and numerical quadratures.
Explicitly correlated second order perturbation theory: introduction of a rational generator and numerical quadratures.
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显式相关的二阶微扰理论：引入有理生成元和数值求积。
DOI：
10.1063/1.1757439
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
S. Ten
中科院分区：
文献类型：
--
作者：
S. Ten
提出了一种满足单线态和三线态电子对尖点条件的有理发生器，并将其应用于显式相关的二阶 Møller-Plesset 微扰理论计算。结果表明，生成器与冻结双子相结合可以提高相关能量的收敛性，而无需在显式相关函数中引入任何变分参数。还说明了一种基于数值求积的三电子积分的新方案。测试该方法的反应焓与各种基组的收敛性。
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.