Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets

被引：54

作者：

Kannar, Daniel ^{[1
]}

Tajti, Attila ^{[1
]}

Szalay, Peter G. ^{[1
]}

机构：

[1] Eotvos Lorand Univ, Inst Chem, Lab Theoret Chem, POB 32, H-1518 Budapest 112, Hungary

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2017年 / 13卷 / 01期

关键词：

EXCITED ELECTRONIC STATES; GAUSSIAN-BASIS SETS; RESPONSE FUNCTIONS; BUILDING-BLOCKS; LINEAR-RESPONSE; NUCLEOBASES; CC3; BENCHMARKING; CCSDR(3);

D O I：

10.1021/acs.jctc.6b00875

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：

We present a comprehensive statistical analysis on the accuracy of various excited state Coupled Cluster methods, accentuating the effect of diffuse basis sets on vertical excitation energies of valence and Rydberg-type states. Many popular approximate doubles and triples methods are benchmarked with basis sets up to aug-cc-pVTZ, with high level EOM-CCSDT results used as reference. The results reveal a serious deficiency of CC2 linear response and CIS(D) techniques in the description of Rydberg states, a feature not shown by the EOM-CCSD(2) and EOM-CCSD variants. The CC3 theory proves to be an accurate choice among the iterative approximate triples methods, while the novel perturbation-based CCSD(T)(a)* variant turns out to be the best way to include the effect of triple excitations in a noniterative way.

引用

页码：202 / 209

页数：8

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