Krylov Anna I
Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA.
Annu Rev Phys Chem. 2008;59:433-62. doi: 10.1146/annurev.physchem.59.032607.093602.
The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments.
运动方程耦合簇（EOM-CC）方法是一种通用的电子结构工具，它允许在单参考形式体系内描述各种多组态波函数。本综述通过实例展示了当前EOM可访问的目标态类型，为已确立的EOM方法提供了指南。它侧重于EOM-CC在电子激发态和开壳层物种中的应用。这些例子强调了EOM在某些通常被视为多参考情况的特定情形下的优势[例如，不同性质的相互作用态、 Jahn-Teller（JT）和赝JT态、电离态的密集流形、双自由基和三自由基]。我还讨论了局限性和注意事项，并针对一些有问题的情况提供了实际解决方案。本综述还涉及该理论的一些形式方面以及当前的重要进展。
