Multi-Reference State-Selective Coupled-Cluster Theory

多参考状态选择耦合簇理论

• 批准号: 9734821
• 负责人: Ludwik Adamowicz
• 金额: $ 23.72万
• 依托单位: University of Arizona
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-05-01 至 2001-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9734821&HistoricalAwards=false
• 关键词: Multi; Reference; State; Selective; Coupled

Ludwik Adamowicz is supported by a grant from the Theoretical and Computational Chemistry Program to develop a state-selective multireference coupled-cluster approach to electron correlation in quantum chemistry. This method produces accurate potential energy surfaces of both ground and excited states, including bond making and breaking processes. This method will handle complete-active-space reference functions, incorporate spin adaptation and first-order response, and execute via an efficient production code. Additionally, several applications of the new methodology will be pursued, including the photophysics of nucleic acid bases, carbon clusters, and silicon clusters. One of the major goals of theoretical chemisty is the computation of potential energy surfaces of molecular excited states, of sufficient accuracy to describe the dynamics of transformations such as bond breakage and formation. Excited state processes play a major role in photochemistry, and thus have relevance in astrophysics as well as ultraviolet-induced reactions of nucleic acids.

Ludwik Adamowicz得到了理论和 计算化学程序开发状态选择 电子关联的多参考耦合团簇方法 量子化学 这种方法产生精确的势能 基态和激发态的表面，包括键的形成和 打破过程。 此方法将处理完全活动空间 参考函数，包括自旋自适应和一阶 响应，并通过高效的生产代码执行。 此外，本发明还 新方法的若干应用将继续进行，包括 核酸碱基、碳簇和硅的电子物理学 集群 理论化学的主要目标之一是计算 分子激发态的势能面， 准确描述的动力学转换，如债券 断裂和形成。 激发态过程在 光化学，因此在天体物理学中具有相关性， 紫外线诱导的核酸反应。