Explicitly-correlated double ionization potentials and double electron attachment equation-of-motion coupled cluster methods

被引：10
|
作者：
Bokhan, Denis [1 ]
Trubnikov, Dmitrii N. [1 ]
Perera, Ajith [2 ]
Bartlett, Rodney J. [2 ]
机构：
[1] Moscow Lomonosov State Univ, Phys Chem Div, Dept Chem, Lab Mol Beams, Moscow 119991, Russia
[2] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA
来源：
CHEMICAL PHYSICS LETTERS | 2018年 / 692卷
基金：
俄罗斯基础研究基金会;
关键词：
GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; NUMERICAL QUADRATURES; PERTURBATION-THEORY; CORRELATION CUSP; WAVE-FUNCTIONS; INCLUSION; CONVERGENCE; EXCITATIONS; TERMS;
D O I：
10.1016/j.cplett.2017.12.040
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Double ionization and double electron attachment equation-of-motion methods, based on linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] are formulated and implemented. An extension of double electron attachment operator is introduced for proper account of short-range correlation effects in states with two additional electrons. Numerical tests for set of doubly ionized and doubly electron attached states of several molecules have shown a good agreement between obtained explicitly-correlated results and the corresponding complete basis set limit values already at double-zeta level. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：191 / 195
页数：5
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