期刊
CHEMICAL PHYSICS LETTERS
卷 515, 期 1-3, 页码 173-178出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.08.076
关键词
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资金
- Agency for Science, Technology and Research (A/STAR), Singapore
- Helios Solar Energy Research Center
- Office of Science, Office of Basic Energy Sciences of the US. Department of Energy [DE-AC02-05CH11231]
An orbital optimization approach to obtain molecular energies for biradicals and some classes of polyradicals based on Yamaguchi's approximate spin projection broken symmetry (APBS) method is presented. The approximate spin-projected (AP) wave function is constructed using restricted open-shell orbitals for the high spin case, and spin polarization is carried out using the unrestriction in active pairs (UAP) procedure to obtain orbitals for the symmetry broken low spin case. The APBS-UAP method is applied to H(2) and N(2) as an illustration of spin polarizing one active electron pair, and three active electron pairs, respectively. (C) 2011 Elsevier B. V. All rights reserved.
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