Electron correlation effects in molecules

被引:183
作者
Raghavachari, K [1 ]
Anderson, JB [1 ]
机构
[1] PENN STATE UNIV, DEPT CHEM, UNIVERSITY PK, PA 16802 USA
关键词
D O I
10.1021/jp953749i
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
There has been dramatic progress in the development of electron correlation techniques for the accurate treatment of the structures and energies of molecules. in this review, we give brief and somewhat qualitative descriptions of the different methods that have been developed in recent years. We also discuss the range of applicability as well as the limitations of the methods with a few selected examples. We focus particular attention on electron correlation methods which start from a Hattree-Fock wave function since such single configuration-based approaches are most easily extended to larger molecules. Multiconfiguration-based correlation techniques are considered briefly. We also present a fairly thorough account of the recent developments and applications using novel quantum Monte Carlo approaches.
引用
收藏
页码:12960 / 12973
页数:14
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