Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Building 3, Moscow 143026, Russia.
Science Department, Chatham University, Pittsburgh, Pennsylvania 15232, USA.
J Chem Phys. 2018 Apr 21;148(15):154304. doi: 10.1063/1.5025861.
A highly accurate, consistent set of ab initio interaction potentials is obtained for the title systems at the coupled cluster with singles, doubles, and non-iterative triples level of theory with extrapolation to the complete basis set limit. These potentials are shown to be more reliable than the previous potentials based on their long-range behavior, equilibrium properties, collision cross sections, and transport properties.
在耦合簇单双激发和非迭代三激发理论水平上，通过外推至完全基组极限，获得了标题体系高度准确、一致的从头算相互作用势能。这些势能在其长程行为、平衡性质、碰撞截面和输运性质方面显示出比以前基于从头算的势能更可靠。
