Correlated electronic structure nonlinear response methods for structured environments

被引：0
|
作者：
Mikkelsen, Kurt V. [1 ]
机构：
[1] Univ Copenhagen, Dept Chem, HC Orsted Inst, DK-2100 Copenhagen O, Denmark
来源：
ADVANCES IN COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2005, VOLS 4 A & 4 B | 2005年 / 4A-4B卷
关键词：
heterogeneous dielectric media; quantum mechanical-classical mechanical; correlated electronic structure response methods; multiconfigurational self-consistent field; coupled cluster;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We consider a brief outline of structural environment models where correlated electronic structure response methods are utilized for the determination of nonlinear optical properties of molecules. The presentation provides theory and applications of a heterogeneous dielectric media model and a quantum mechanical-classical mechanical model at the level of correlated electronic structure response methods. The correlated electronic structure response methods include (i) the multiconfigurational self-consistent field (MCSCF) method and (ii) the coupled cluster (CC) method.
引用
收藏
页码：966 / 971
页数：6
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