Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time

被引：59

作者：

Hohenstein, Edward G. ^{[1
,2
,3
]}

Kokkila, Sara I. L. ^{[1
,2
,3
]}

Parrish, Robert M. ^{[4
]}

Martinez, Todd J. ^{[1
,2
,3
]}

机构：

[1] Stanford Univ, Dept Chem, Stanford, CA 94305 USA

[2] Stanford Univ, PULSE Inst, Stanford, CA 94305 USA

[3] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA

[4] Georgia Inst Technol, Ctr Computat Mol Sci & Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2013年 / 117卷 / 42期

基金：

美国国家科学基金会;

关键词：

BASIS-SETS; DOUBLES MODEL; RESOLUTION; SINGLES;

D O I：

10.1021/jp4021905

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：

The tensor hypercontraction (THC) formalism is applied to equation-of-motion second-order approximate coupled cluster singles and doubles (EOM-CC2). The resulting method, THC-EOM-CC2, is shown to scale as O(N-4), a reduction of one order from the formal O(N-5) scaling of conventional EOM-CC2. Numerical tests for a variety of molecules show that errors of less than 0.02 eV are introduced into the excitation energies.

引用

页码：12972 / 12978

页数：7

共 34 条

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