具有单原子和双原子（DCSD）和MP2 .5近似的可分辨团簇振动频率的惊人性能
Surprising Performance for Vibrational Frequencies of the Distinguishable Clusters with Singles and Doubles (DCSD) and MP2.5 Approximations
摘要：
我们表明，DCSD（可区分的集群与所有的单打和双打）相关方法允许计算振动光谱在近CCSD（T）的质量，但在不超过CCSD成本，并与相对便宜的分析梯度。对于由单一参考配置主导的系统，即使MP2.5也是可行的替代方案，但价格为MP3。MP2.5在振动频率方面的性能与双混合电路（如DSD-PBEP 86-D3 BJ）相当，但不依赖于经验参数。DCSD也非常适合于计算热化学中零点振动能的计算。
英文摘要：
We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive analytical gradients. For systems dominated by a single reference configuration, even MP2.5 is a viable alternative, at MP3 cost. MP2.5 performance for vibrational frequencies is comparable to double hybrids such as DSD-PBEP86-D3BJ, but without resorting to empirical parameters. DCSD is also quite suitable for computing zero-point vibrational energies in computational thermochemistry.
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