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Localization of open-shell molecular orbitals via least change from fragments to molecule

Hongyang Li1, Wenjian Liu1, Bingbing Suo2

  • 1Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871, People's Republic of China.

The Journal of Chemical Physics
|March 17, 2017
PubMed

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