Department of Chemistry, University of California, Berkeley, California 94720, United States.
J Phys Chem A. 2011 Apr 7;115(13):2794-801. doi: 10.1021/jp108218w. Epub 2011 Mar 10.
A kinetic-energy-based fitting metric for application in the context of resolution of the identity second-order Møller-Plesset perturbation theory is presented, which is derived from the Poisson equation. Preliminary tests of the applicability include the evaluation of the error in the correlation energy, compared to standard Møller-Plesset perturbation theory, with respect to the auxiliary basis set employed. We comment on the potential merits of this fitting metric, compared to standard resolution of the identity second-order Møller-Plesset perturbation theory, and discuss its scaling behavior in the limit of large molecules.
本文提出了一种基于动能的拟合度量标准，可应用于分辨态密度二级微扰理论（resolution of the identity second-order Møller-Plesset perturbation theory）的解析中，该标准源自泊松方程（Poisson equation）。适用性的初步测试包括评估相对于所使用的辅助基组，相关能量的误差与标准微扰理论的差异。我们还讨论了与标准分辨态密度二级微扰理论相比，这种拟合度量标准的潜在优势，并讨论了在大分子极限下的标度行为。
