Instability In Chemical Bonds: Uno Cascc, Resonating Ucc And Approximately Projected Ucc Methods To Quasi-Degenerate Electronic Systems View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2010-04-28

AUTHORS

Shusuke Yamanaka , Satomichi Nishihara , Kazuto Nakata , Yasushige Yonezawa , Yasutaka Kitagawa , Takashi Kawakami , Mitsutaka Okumura , Toshikazu Takada , Haruki Nakamura , Kizashi Yamaguchi

ABSTRACT

We review several versions of coupled-cluster (CC) methods based on spin-unrestricted Hartree–Fock (UHF) approximation. A multireference (MR) CC theory by the use of UHF natural orbitals (UNO), UNO CASCC, is revisited to elucidate scope and limitation of UHF coupled-cluster (CC) methods and two types of quantum corrections for UHF CC (UCC) solutions: first one is the approximate spin-projected UCC scheme (AP UCC) based on Heisenberg model Hamiltonian, and second one is the recently developed resonating UCC configuration interaction (Res-UCC CI) approach. In this article, we examine these CC-based approaches for quasi-degenerate electronic systems such as dissociation of covalent bonds. The computational results are discussed in comparison with those of the MR-CC theory. Our methods have been applied to exchange-coupled systems and ion-radical systems, which have been accepted current interests. More... »

PAGES

621-648

References to SciGraph publications

  • 2006-08. Symbolic Algebra in Quantum Chemistry in THEORETICAL CHEMISTRY ACCOUNTS
  • 1974-08. Individualized configuration selection in CI calculations with subsequent energy extrapolation in THEORETICAL CHEMISTRY ACCOUNTS
  • 1996. Theory of Magnetism in NONE
  • Book

    TITLE

    Recent Progress in Coupled Cluster Methods

    ISBN

    978-90-481-2884-6
    978-90-481-2885-3

    Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/978-90-481-2885-3_22

    DOI

    http://dx.doi.org/10.1007/978-90-481-2885-3_22

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1012055188


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