Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 34, Issue 29, Pages 2498-2501Publisher
WILEY
DOI: 10.1002/jcc.23423
Keywords
charge-transfer; excited states; electron correlation; solvent effect; electron density
Categories
Funding
- Japan Society for the Promotion of Science (JSPS), Japan
- Computational Materials Science Initiative (CMSI)
- MEXT (Ministry of Education Culture, Sports, Science and Technology, Japan) program Elements Strategy Initiative to Form Core Research Center
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A recently proposed charge-transfer (CT) index and some related quantities aimed to the description of CT excitations in push-pull donor-acceptor model systems were computed in vacuum and in ethanol by the direct symmetry-adapted cluster-configuration interaction (SAC-CI) method including solvent effects by means of the nonequilibrium state-specific approach. The effects of both solvation and electron correlations on these quantities were found to be significant. The present results are also in line with previous time-dependent (TD) density functional theory calculations and they demonstrate that SAC-CI provides a description of the excitation character close to that of TD-PBE0. Indeed, CT indices evaluated by the SAC-CI and TD-PBE0 would be useful in the field of materials chemistry, for the design and development of novel molecular materials. (c) 2013 Wiley Periodicals, Inc.
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