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Elsevier, Chemical Physics Letters, 1-3(501), p. 140-145, 2010

DOI: 10.1016/j.cplett.2010.10.057

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Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

Journal article published in 2010 by Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi ORCID, Benoît Champagne, Edith Botek
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

To demonstrate the performance of a novel approximate spin-projected (ASP) spin-unrestricted density functional theory (UDFT) method, we examine the diradical character dependences of the static polarizability (α) and second hyperpolarizability (γ) of a model open-shell singlet molecule, p-quinodimethane (PQM), using several hybrid and long-range corrected (LC) exchange-correlation functionals. The ASP-LC-UBLYP method with a range separating parameter μ = 0.47 is found to reproduce semi-quantitatively the diradical character dependences of α and γ of the PQM model calculated using the strongly-correlated UCCSD(T) method.