Spin-Adapted Externally Contracted Multireference Configuration Interaction Method Based on Selected Reference Configurations
Yinxuan Song,
Wei Huang,
Chungen Liu
et al.
Abstract:As one kind of approximation of the full configuration interaction solution, the selected configuration interaction (sCI) methods have been shown to be valuable for large active spaces. However, the inclusion of dynamic correlation beyond large active spaces is necessary for more quantitative results. Since the sCI wave function can provide a compact reference for multireference methods, previously, we proposed an externally contracted multireference configuration interaction method using the sCI reference rec… Show more
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