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hee_csu

金虫 (著名写手)

[求助] 审稿人对我只用B3LYP有意见

审稿人意见:B3LYP is a functional known to have very large exact exchange component (20%) favoring too loose electron densities and low transition energies. State-of-the-art is to at least use also a functional of the GGA class with zero exact exchange, which will give an impression of the error/spread obtainable from DFT, currently not described.
我的回答:B3LYP, as a hybrid functional parameterized to fit data primarily for main group molecules, has achieved outstanding accuracy and has been widely used in theoretical chemistry calculation. However, B3LYP is known to have very large exact exchange component (20%) favoring too loose electron densities and low transition energies. So, using the pure functional BP86 is necessary, which is a GGA class with zero exact exchange (0%). It can provide another side of the coin. So, we have also performed the geometry optimization, vibrational analysis and excited states calculation using pure functional BP86. The results have been added into the new version of manuscript.

本人纯属量化菜鸟,有个问题,请高手指点:
1、B3LYP中的20%交换相关项是什么?
2、为什么要用纯的泛函BP86来验证?
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beefly

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【答案】应助回帖

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gmy1990(金币+2): 2011-10-23 16:01:27
hee_csu(金币+5): 虽然不明白你说的,还是要谢谢你。 2011-10-24 20:09:32
20%不是交换相关项,和密度泛函里的交换泛函、关联泛函没有关系。20%是精确交换项的因子,精确交换项具有Hartree-Fock的形式,所以有些文章也称之为HF项(不过这个称呼不准确)。所有杂化泛函都有这一项。
beefly《西太平洋大学现代英汉词典》[bi:fli]牛肉一般地
8楼2011-10-23 15:14:08
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