物理化学学报2017，Vol.33Issue(7)：1277-1287,11.DOI:10.3866/PKU.WHXB2017040702
基于块相关框架的多参考微扰理论和多参考耦合簇理论
Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the "Block-Correlation" Framework
摘要
Abstract
Well-developed conventional single-reference electron-correlation methods usually fail to describe the dissociation of covalent bonds,di(or poly)radical systems or electronic structures of the excited states.Based on a multi-determinantal wave function,recently emerged multireference perturbation theories and coupled cluster theories can give drastically improved results;however,there is still no satisfactory scheme so far.In this monograph,alternative multireference perturbation theories and coupled cluster theories based on the "block-correlation" framework has been introduced and illustrated in detail,together with proper comparisons with other common electron-correlation methods.Future perspectives upon multireference theories have also been briefly discussed.关键词
多参考/块相关微扰理论/块相关耦合簇理论/多键解离/势能面Key words
Multireference/Block-correlated perturbation theory/Block-correlated coupled cluster theory/Multiple bond dissociation/Energy potential surface分类
化学化工引用本文复制引用
邹竞祥,沈军,许恩华,方涛,黎书华..基于块相关框架的多参考微扰理论和多参考耦合簇理论[J].物理化学学报,2017,33(7):1277-1287,11.基金项目
The project was supported by the National Natural Science Foundation of China (21333004,21673110).国家自然科学基金(21333004,21673110)资助项目 （21333004,21673110）
