Department of Chemistry, University of Missouri, Columbia, Missouri65203, United States.
J Chem Theory Comput. 2022 Dec 13;18(12):7298-7305. doi: 10.1021/acs.jctc.2c00701. Epub 2022 Nov 23.
(T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking for systems with a single quantum proton shows that multicomponent CCSD methods that include perturbative corrections are more accurate than multicomponent CCSD for the calculation of proton affinities and absolute energies. An approximation is introduced that includes only (T) or [T] contributions from mixed electron-nuclear excitations.
（T）和[T]微扰修正被推导出来，用于具有单重和双重激发的多分量耦合簇理论（CCSD）。对于具有单个量子质子的系统的基准测试表明，包含微扰修正的多分量 CCSD 方法比多分量 CCSD 更准确，可用于计算质子亲和能和绝对能量。引入了一种仅包含混合电子-核激发的（T）或[T]贡献的近似。
