1 citations · 1 across the 1 of their papers we have counts for
2 papers
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…
physics.chem-ph2021
CAS: Imposed Automatic Selection and Localization of Complete Active Spaces
Yibo Lei, Bingbing Suo, Wenjian Liu
It is shown that a prechosen set of occupied/virtual valence/core atomic/fragmental orbitals can be transformed to an equivalent set of localized occupied/virtual pre-molecular orb…