The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities

被引：63

作者：

Christiansen, O ^{[1
]}

Gauss, J

Stanton, JF

机构：

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

[2] Univ Texas, Dept Chem, Inst Theoret Chem, Austin, TX 78712 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 292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(98)00701-5

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：

Frequency-dependent polarizabilities have been implemented within the CC3 model. Comparison with full configuration interaction results shows that the triple excitation effects included in CC3 lead to a significantly improved treatment for the dispersion of the polarizability of CH+. For the refractivity and polarizability anisotropy of N-2, better agreement with experiment is found for the CC3 results than for those obtained with the coupled cluster singles and doubles model. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：437 / 446

页数：10

共 33 条

[1] MEASUREMENT OF DISPERSION IN POLARIZABILITY ANISOTROPIES [J].