期刊
CHEMICAL PHYSICS LETTERS
卷 501, 期 1-3, 页码 140-145出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.10.057
关键词
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资金
- Japan Society for the Promotion of Science (JSPS) [21350011, 20655003, J091102006]
- 'Global Education and Research Center for Bio-Environmental Chemistry' of Osaka University
- Louvain (ARC)
- Belgian Government [P06-27]
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 (a) and second hyperpolarizability (c) 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 mu = 0.47 is found to reproduce semi-quantitatively the diradical character dependences of alpha and gamma of the PQM model calculated using the strongly-correlated UCCSD(T) method. (C) 2010 Elsevier B.V. All rights reserved.
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