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
收藏
页码：499 / 504
页数：6
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