Kats Daniel, Kreplin David, Werner Hans-Joachim, Manby Frederick R
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS,United Kingdom.
J Chem Phys. 2015 Feb 14;142(6):064111. doi: 10.1063/1.4907591.
An explicitly correlated version of the distinguishable-cluster approximation is presented and extensively benchmarked. It is shown that the usual F12-type explicitly correlated approaches are applicable to distinguishable-cluster theory with single and double excitations, and the results show a significant improvement compared to coupled-cluster theory with singles and doubles for closed and open-shell systems. The resulting method can be applied in a black-box manner to systems with single- and multireference character. Most noticeably, optimized geometries are of coupled-cluster singles and doubles with perturbative triples quality or even better.
提出了一种可区分簇近似的显式相关版本，并进行了广泛的基准测试。结果表明，常用的F12型显式相关方法适用于具有单激发和双激发的可区分簇理论，并且与闭壳层和开壳层系统的单双耦合簇理论相比，结果有显著改进。所得方法可以以黑箱方式应用于具有单参考和多参考特征的系统。最值得注意的是，优化后的几何结构具有单双耦合簇加微扰三重态的质量，甚至更好。
