期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 11, 页码 5354-5366出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00725
关键词
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资金
- Emory University
- Alfred P. Sloan Foundation
We introduce and analyze various approaches for computing excited electronic states using our recently developed adaptive configuration interaction (ACI) method [Schriber, J. B.; Evangelista, F. A. J. Chem. Phys. 2016, 144, 161106]. These ACI methods aim to describe multiple electronic states with equal accuracy, including challenging cases like multielectron, charge-transfer, and near-degenerate states. We develop both state-averaged and state-specific approaches to compute excited states whose absolute energy error can be tuned by a user-specified energy error threshold, a. State-averaged schemes are found to be more efficient in that they obtain all of the states simultaneously in one computation, but they lose some degree of statewise tunability. State-specific algorithms allow for direct control of the error of each state, though the states must be computed sequentially. We compare each method using methylene, LiF, and all-trans polyene benchmark data.
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