Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 20, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4714499
Keywords
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Funding
- Department of Energy [DE-FG02-05ER15685]
- Swiss National Science Foundation [PBSKP2-133339]
- Humboldt Foundation
- U.S. Department of Energy (DOE) [DE-FG02-05ER15685] Funding Source: U.S. Department of Energy (DOE)
- Swiss National Science Foundation (SNF) [PBSKP2_133339] Funding Source: Swiss National Science Foundation (SNF)
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We report an implementation of the spin-flip (SF) variant of time-dependent density functional theory (TD-DFT) within the Tamm-Dancoff approximation and non-collinear (NC) formalism for local, generalized gradient approximation, hybrid, and range-separated functionals. The performance of different functionals is evaluated by extensive benchmark calculations of energy gaps in a variety of diradicals and open-shell atoms. The benchmark set consists of 41 energy gaps. A consistently good performance is observed for the Perdew-Burke-Ernzerhof (PBE) family, in particular PBE0 and PBE50, which yield mean average deviations of 0.126 and 0.090 eV, respectively. In most cases, the performance of original (collinear) SF-TDDFT with 50-50 functional is also satisfactory (as compared to non-collinear variants), except for the same-center diradicals where both collinear and non-collinear SF variants that use LYP or B97 exhibit large errors. The accuracy of NC-SF-TDDFT and collinear SF-TDDFT with 50-50 and BHHLYP is very similar. Using PBE50 within collinear formalism does not improve the accuracy. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4714499]
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