Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties

被引：194
作者：
Christiansen, O
Halkier, A
Koch, H
Jorgensen, P
Helgaker, T
机构：
[1] Aarhus Univ, Dept Chem, DK-8000 Aarhus, Denmark
[2] Univ Oslo, Dept Chem, N-0315 Blindern, Norway
来源：
JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 07期
关键词：
D O I：
10.1063/1.475671
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：
An atomic integral-direct implementation of molecular linear-response properties and excited-state one-electron properties is presented for the coupled cluster models CCS, CC2, and CCSD. Sample calculations are presented for the polarizability of N-2 and for excited-state one-electron properties and transition-properties of furan. (C) 1998 American Institute of Physics.
引用
收藏
页码：2801 / 2816
页数：16
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