Machine learningPost-Hartree-Fock Method
耦合簇 CCSD
耦合簇理论，特别是 CCSD（单激发和双激发）和带微扰三激发的 CCSD(T)，是分子电子结构最精确的方法之一。CC 理论由 Jiri Cizek 于 1966 年开发，将基态波函数视为作用在 Hartree-Fock 参考态上的激发算符的指数形式，从而能够系统地处理电子关联，并保证尺寸一致性。
阅读完整方法
仅限会员
登录使用免费账户登录即可阅读本节。
Method map
The neighbourhood of related methods — select a node to explore.
来源
- Cizek, J. (1966). On the correlation problem in atomic and molecular systems. Journal of Chemical Physics, 45, 4256–4266. link ↗
- Raghavachari, K., Trucks, G. W., Pople, J. A., Head-Gordon, M. (1989). A fifth-order perturbation comparison of electron correlation theories. Chemical Physics Letters, 157, 479–483. DOI: 10.1016/S0009-2614(89)87395-6 ↗
- Szabo, A., Ostlund, N. S. (2012). Modern Quantum Chemistry. Dover Publications. link ↗
如何引用本页
ScholarGate. (2026, June 3). Coupled Cluster Singles and Doubles (CCSD(T)). ScholarGate. https://scholargate.app/zh/quantum-computing/coupled-cluster-ccsd
Which method?
Set this method beside its closest kin and read them side by side — the library lays the books on the table; the choice is yours.
Compare side by side →