A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods

被引：34

作者：

Sattelmeyer, KW

Stanton, JF ^{[1
]}

Olsen, J

Gauss, J

机构：

[1] Univ Texas, Inst Theoret Chem, Dept Chem & Biochem, Austin, TX 78712 USA

[2] Aarhus Univ, Dept Chem, DK-8000 Aarhus, Denmark

[3] Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 347卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(01)01013-2

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：

A computational study of the potential energy curves of the (1)Pi state of BH, (1)Pi state of CH+, (1)Sigma (u) and (1)Pi (u) states of C-2, (1)Pi state of CO, and (1)Pi (g) and (1)Sigma (-)(u) states of N-2 is carried out with the CC3 and CCSDT-3 corrections to EOMEE-CCSD. Good agreement in structure, vibrational frequencies, and excitation energies of these iterative triples-corrected methods with respect to experiment is found for most of these examples. However, deficiencies in the approximate treatment of triples is evident for BH and CH+. (C) 2001 Elsevier Science B.V. AE rights reserved.

引用

页码：499 / 504

页数：6

共 20 条

[1] Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies [J].