通讯：二阶单粒子格林函数的显式相关形式。

Communication: Explicitly correlated formalism for second-order single-particle Green's function.

机构信息

Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.

Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA.

出版信息

J Chem Phys. 2017 Sep 28;147(12):121101. doi: 10.1063/1.5000916.

DOI:10.1063/1.5000916

PMID:28964023

Abstract

We present an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation and describes the energy dependence of the explicitly correlated terms. For small and medium organic molecules, the basis set errors of ionization potentials of GF2-F12 are radically improved relative to GF2: the performance of GF2-F12/aug-cc-pVDZ is better than that of GF2/aug-cc-pVQZ, at a significantly lower cost.

摘要

我们提出了一个二阶单粒子格林函数方法（GF2-F12）的显式相关形式理论，该理论不假设流行的对角近似，并且描述了显式相关项的能量依赖性。对于小分子和中等有机分子，GF2-F12 的电离势的基组误差相对于 GF2 得到了根本改善：GF2-F12/aug-cc-pVDZ 的性能优于 GF2/aug-cc-pVQZ，成本却显著降低。