Computational methods for calculating the molecular nonlinear optical (NLO) properties of molecules are reviewed, with an emphasis on clarifying the strengths and weaknesses of the various approaches. A brief introduction to the theory of NLO effects is provided, and a summary of the key experimental techniques for the determination of molecular first hyperpolarizabilities is included, with discussion of their advantages and disadvantages. Applications of semi-empirical methods and density functional theory in developing structure–quadratic NLO property relationships for organometallic complexes (and particularly metal alkynyl complexes) are reviewed.

中文翻译：

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有机金属配合物的非线性光学性质的计算研究

审查了计算分子的分子非线性光学（NLO）特性的计算方法，重点是阐明各种方法的优缺点。提供了NLO效应理论的简要介绍，并提供了确定分子第一超极化率的关键实验技术的摘要，并讨论了它们的优缺点。综述了半经验方法和密度泛函理论在发展有机金属配合物（特别是金属炔基配合物）的结构-二次NLO性质关系中的应用。