Publication Date:
2012-09-22
Description:
Degao Peng, Xiangqian Hu, Deepa Devarajan, Daniel H. Ess, Erin R. Johnson et al. Accurate computation of singlet-triplet energy gaps of diradicals remains a challenging problem in density-functional theory (DFT). In this work, we propose a variational extension of our previous work [D. H. Ess, E. R. Johnson, X. Q. Hu, and W. T. Yang, J. Phys. Chem. A 115, 76 (2011)], which appli ... [J. Chem. Phys. 137, 114112 (2012)] published Fri Sep 21, 2012.
Print ISSN:
0021-9606
Electronic ISSN:
1089-7690
Topics:
Chemistry and Pharmacology
,
Physics
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