论文标题
A（t）多组分耦合群集理论的校正
A (T) Correction for Multicomponent Coupled-Cluster Theory
论文作者
论文摘要
（t）和[t]扰动校正是针对具有单个和双重激发（CCSD）的多组分耦合群集理论的。基准测试表明，包括扰动校正的多组分CCSD方法比多组分CCSD更准确，以计算质子亲和力和绝对能量。引入了一个近似值，仅包括（t）或[t]的贡献，来自混合电子核激发，这大大降低了计算工作，只有质子特性的小变化。
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the 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, which significantly reduces computational effort with only small changes in protonic properties.
