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• W2052512580 abstract "Abstract The resonating Hartree‐Fock Configuration Interaction (Res HF‐CI) method is an efficient tool to investigate complicated strongly correlated systems such as ion‐radical systems. In this method, we explore several spin‐unrestricted Hartree‐Fock (UHF) solutions that are energetically low‐lying. However it is difficult to choose the symmetry‐broken references appropriately as the site increases. In this study, we present the spin‐optimized procedure, which is based on the Löwdin spin‐projection method, for the Res HF‐CI theory, denoted as SO Res‐HF CI. We apply this SO Res‐HF CI method to depict the potential curves of typical polyradical systems and compared the computational results using complete‐active‐space (CAS) CI based on UHF natural orbital (UNO), spin‐projected UHF, and the previous version of Res HF‐CI. We discuss the relation between computational results and the electronic configurations that are important to cover the electron correlation effects for each system. Further, we apply SO Res‐HF CI method for the simple organic radical. In addition, we extend this scheme to the GHF case, and show that the use of GHF as a seed of SO Res‐HF CI is desirable for the spin‐frustrated systems. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007" @default.
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• W2052512580 date "2007-01-01" @default.
• W2052512580 modified "2023-09-25" @default.
• W2052512580 title "Spin-optimized resonating Hartree-Fock configuration interaction" @default.
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• W2052512580 doi "https://doi.org/10.1002/qua.21495" @default.
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