期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 15, 页码 3149-3157出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp3100975
关键词
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资金
- Hungarian American Enterprise Scholarship Fund (HAESF)
- Orszagos Tudomanyos Kutatasi Alap (OTKA) [104672]
- U.S. ARO [54344CH]
Excited states of stacked adenine-thymine and guanine-cytosine pairs as well as the Watson-Crick pair of guanine-thymine have been investigated using the equation of motion coupled cluster (EOM-CC) method with single and double as well as approximate triple excitations. Transitions have been assigned, and the form of the excitations has been analyzed The majority of the excitations could be classified as localized on the nucleobases, but for all three studied systems, charge-transfer (CT) transitions could also be identified. The main aim of this study was to compare the performance of lower-level methods (ADC(2) and TDDFT) to the high-level EOM-CC ones. It was shown that both ADC(2) and TDDFT with long-range correction have nonsystematic error in excitation energies, causing alternation of the energetic ordering of the excitations. Considering the high costs of the EOM-CC calculations, there is a need for reliable new approximate methods.
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