Molecular Properties through Polarizable Embedding

被引：175

作者：

Olsen, Jogvan Magnus Haugaard ^{[1
]}

Kongsted, Jacob ^{[1
]}

机构：

[1] Univ So Denmark, Dept Chem & Phys, Odense M, Denmark

来源：

ADVANCES IN QUANTUM CHEMISTRY, VOL. 61 | 2011年 / 61卷

关键词：

DENSITY-FUNCTIONAL THEORY; NMR CHEMICAL-SHIFTS; MAGNETIC-PROPERTIES; RESPONSE FUNCTIONS; QUANTUM; SIMULATIONS; MODELS; CHEMISTRY; CONSTANTS; DYNAMICS;

D O I：

10.1016/B978-0-12-386013-2.00003-6

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 review the theory related to the calculation of electric and magnetic molecular properties through polarizable embedding. In particular, we derive the expressions for the response functions up to the level of cubic response within the density functional theory-based polarizable embedding (PE-DFT) formalism. In addition, we discuss some illustrative applications related to the calculation of nuclear magnetic resonance parameters, nonlinear optical properties, and electronic excited states in solution.

引用

页码：107 / 143

页数：37

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