What is B3LYP and why is it the most popular functional in DFT?
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B3LYP was the first DFT exchange correlation functional to convince computational chemists that DFT could predict molecule physicochemical properties and ... Somethingwentwrong.Waitamomentandtryagain.Tryagain
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- 1谈谈量子化学研究中什么时候用B3LYP泛函优化几何结构是适当的
简单来说，涉及弱相互作用的体系绝对不要用B3LYP优化，否则如今极容易被审稿人批评；然而只要给B3LYP加上诸如DFT-D3等主流形式的色散校正，就可以万事大吉 ...
- 2What is B3LYP and why is it the most popular functional in DFT?
B3LYP was the first DFT exchange correlation functional to convince computational chemists that D...
- 3An improved B3LYP method in the calculation of organic ...
The B3LYP hybrid density functional has been used for decades but its three empirical parameters ...
- 4Performance of B3LYP Density Functional Methods for a ...
Among the ever increasing number of DFT methods, the hybrid functional B3LYP,3 first developed to...
- 5What does B3LYP do well? What does it do badly?
The main issue of B3LYP in such systems, is that it is hybrid functional, which are extremely exp...
