Ab initio potential energy curves and spin-orbit couplings of $CO^{2+}$

Ab initio potential energy curves (PECS) and spin-orbit matrix elements (SOMEs) of $CO^{2+}$. Computations performed with MOLPRO package (v. 2024.1) and the follwing theoretical methods: CASSCF/MRCI-ACV6Z for PECs and CASSCF/MRCI-AV5Z for SOMEs. Coordinate R defines the internuclear distance. Each state is identified by its spin-multiplicity and its symmetry in the $C_{\infty v}$ point group.本数据集包含二价碳正离子CO²+的从头算（ab initio）势能曲线（potential energy curves，PECs）与自旋轨道矩阵元（spin-orbit matrix elements，SOMEs）。所有计算均采用MOLPRO软件包（v.2024.1）完成，使用的理论方法如下：势能曲线采用CASSCF/MRCI-ACV6Z级别计算，自旋轨道矩阵元采用CASSCF/MRCI-AV5Z级别计算。以坐标R表征体系的核间距。每个电子态通过其在C_∞v点群下的自旋多重度与对称性进行标识。