Orbital entanglement based on the adaptive sampling configuration interaction (ASCI) method
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1Department of Chemistry, Chungbuk National University (CBNU), Cheongju 28644, Korea. jaewoopark@cbnu.ac.kr.
Abstract:
Orbital entanglement is a promising diagnostic tool for quantifying electron-correlation effects in the orbital basis. We have implemented entanglement calculations using the adaptive sampling configuration interaction (ASCI) method, a deterministic selected CI (SCI) method. We have also implemented calculations of orbital entanglements constrained by the superselection rule (SSR) and the so-called T-entanglement. We demonstrate the applicability of the current implementation in analysing the dissociation of the N2 molecule, the regioselectivity of the Diels-Alder reaction, and the electronically ground and excited states of the Kaede model chromophore.
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