期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3470106
关键词
configuration interactions; density functional theory; excited states
资金
- NSF [CHE-0547877]
- Packard Fellowship
The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights. In this work, it is examined for use in computing electronic excited states, for the challenging case of conical intersections. Conical intersections are a prevalent feature of excited electronic surfaces, but conventional time-dependent density functional theory calculations are found to be entirely unsatisfactory at describing them, for two small systems. CDFT-CI calculations on those systems are found to be in qualitative agreement with reference CAS surfaces. These results suggest that with a suitable definition of atomic populations and a careful choice of constrained states, CDFT-CI could be the basis for a seamless description of electronic degeneracy. (C) 2010 American Institute of Physics. [doi:10.1063/1.3470106]
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