Accurate thermochemistry from explicitly correlated distinguishable cluster approximation
Accurate thermochemistry from explicitly correlated distinguishable cluster approximation
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DOI：
10.1063/1.4907591
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发表时间：
2015-02-14
影响因子：
4.4
通讯作者：
Manby, Frederick R.
中科院分区：
文献类型：
--
作者：
Kats, Daniel;Kreplin, David;Manby, Frederick R.
一个明确的相关版本的可扩展集群近似和广泛的基准。结果表明，通常的F12型显式关联方法适用于单激发和双激发的可耦合团簇理论，并且与单激发和双激发的耦合团簇理论相比，对于闭壳层和开壳层系统，结果显示出显着的改进。所得到的方法可以应用在一个黑盒的方式与单参考和多参考字符的系统。最值得注意的是，优化的几何形状的耦合集群单和双微扰三重质量甚至更好。(C)2015 AIP Publishing LLC.
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. (C) 2015 AIP Publishing LLC.