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[求助]
審稿人對(duì)我只用B3LYP有意見
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審稿人意見：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. 本人純屬量化菜鳥，有個(gè)問題，請(qǐng)高手指點(diǎn)： 1、B3LYP中的20%交換相關(guān)項(xiàng)是什么? 2、為什么要用純的泛函BP86來驗(yàn)證? |
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yongleli
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【答案】應(yīng)助回帖
★ ★ ★
小紅豆(金幣+3): 感謝分享 2011-10-23 11:09:58
hee_csu(金幣+10): 非常感謝，還望繼續(xù)指教。 2011-10-23 14:43:20
小紅豆(金幣+3): 感謝分享 2011-10-23 11:09:58
hee_csu(金幣+10): 非常感謝，還望繼續(xù)指教。 2011-10-23 14:43:20
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審稿人是說，你用的是混合泛函，但是現(xiàn)在公認(rèn)B3LYP計(jì)算反應(yīng)能會(huì)偏低。 而且他們說，B3LYP計(jì)算得到的電子云過于離域化了， 所以讓你用純泛函驗(yàn)證一下，電子結(jié)構(gòu)是不是你report的那么回事， 你計(jì)算得到的反應(yīng)能是不是由于B3LYP誤差相消， 導(dǎo)致你計(jì)算的值碰巧跟實(shí)驗(yàn)值對(duì)上了。 你必須證明你的計(jì)算原理正確、不是誤差相消碰巧弄出來的。 |
4樓2011-10-23 10:55:08
yongleli
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5樓2011-10-23 10:56:06
lyy880530
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我的審稿意見也是這個(gè)意思， it is well known that the B3LYP tends to favor high spin states over low spin states. This is due to the HF exchange energy mixture that has this intrinsic feature and it should always be properly calibrated. One way to do this would be to compare the hybrid vs pure GGA functionals and check the energy difference between the quintet and the septet states. Or by smoothly change the quantity of HF exchange and look at the energy gap. Did the authors check this ? This can be quite important because along the reaction energy path you may get “earlier” or “l(fā)ater” spin-crossing. 看到你的帖子了，正好想請(qǐng)教你一下 |
6樓2011-10-23 11:29:36
7樓2011-10-23 14:41:21
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