期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 120, 期 6, 页码 -出版社
WILEY
DOI: 10.1002/qua.26127
关键词
EOM-CCSD; explicit solvation; multi-layer modelling; QMMM
类别
资金
- Department of Science and Technology, Ministry of Science and Technology
- Indian Institute of Technology Bombay
- Science and Engineering Research Board [CRG/2018/001549]
In the present work, we investigate the effect of aqueous environment on the vertical ionization potential (VIP) of adenine-thymine (AT) base pair using a multilayer equation of the motion-coupled cluster method. The microsolvation can cause both blue-shift and red-shit of the IP values. However, the bulk water environment always results in the red-shift of the vertical ionization potential. Our study shows that the correct treatment of the short-range interaction plays an essential role in determining the magnitude of the red-shift. We have developed a biased sampling scheme based on Koopmans' energy, which can significantly speed up the convergence with respect to the number of solvent-solute configurations.
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