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According to the above methodology, the tuning optDFTw
procedure based on the RS functionals (LC-BLYP and LC-oPBE)
with the 6-31+G(d) basis set is performed to determine the
optimal o values when J2 reaches the minimum;18a,34,35 henceforth,
we denote the optimally-tuned RS functionals as
LC-BLYP* and LC-oPBE*, which were applied throughout this
work. The ground geometries were then reoptimized using the
new o values, for the sake of comparison, and the calculations
were also performed with the widely used non-optimized
CAM-B3LYP functional;31 and the excited state structures were
calculated using the time-dependent TD-LC-BLYP* functional
with the 6-31+G(d) basis set, followed by calculations of
harmonic vibrational frequencies and normal modes to obtain
equilibrium geometries and to calculate the thermal vibration
correlation functions. All calculations were performed using
the Gaussian 09 software.
我是从一篇文献上看到作者这么处理的，自己也想要做一下尝试
文献：Phys. Chem. Chem. Phys., 2018, 20, 6548--6561
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发表于 Post on 2018-4-24 14:04:48
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发表于 Post on 2018-11-19 10:19:27