Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities

被引：58

作者：

Gauss, J ^{[1
]}

Christiansen, O

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

[3] Univ Texas, Dept Biochem, Austin, TX 78712 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 296卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(98)01013-6

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 describe an implementation of an analytic scheme for the calculation of static and dynamical first hyperpolarizabilities at the CC3 level in the framework of coupled-cluster response theory. Calculations are reported for the static, the second harmonic generation, and the optical rectification hyperpolarizabilities of FH. The results indicate the importance of triple excitation effects for accurate theoretical predictions of hyperpolarizabilities and lend further support to previous contentions that an experimental value for the second harmonic generation hyperpolarizabilities of FH should be reconsidered. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：117 / 124

页数：8

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