most citediCISCF: An Iterative Configuration Interaction-based Multiconfigurational Self-consistent Field Theory for Large Active Spaces

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physics.chem-ph2021★ 1 cited

iCISCF: An Iterative Configuration Interaction-based Multiconfigurational Self-consistent Field Theory for Large Active Spaces

Yang Guo, Ning Zhang, Yibo Lei +1

An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active…