期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 15, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3656734
关键词
density functional theory; exchange interactions (electron); ground states; HF calculations; triplet state
资金
- Air Force Office of Scientific Research [FA9550-10-1-0558]
- STC Program [DMR-0120967]
- National Science Foundation [CHE-0946869]
- Alexander-von-Humboldt Foundation
- Chinese Visiting Scholar Program
Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3656734]
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