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[求助]
审稿人对我只用B3LYP有意见
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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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lyy880530
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In Gaussian 03 P2ExHF + P1(P4ExSlater + P3ΔExnon-local) + P6Eclocal + P5ΔEcnon-local P2ExHF：定义杂化泛函中中HF的含量，如B3LYP中含20% IOp(3/76=mmmmmnnnnn) sets P1 to mmmmm/10000 and P2 to nnnnn/10000. P1 is usually set to either 1.0 or 0.0, depending on whether an exchange functional is desired or not, and any scaling is accomplished using P3 and P4. IOp(3/77=mmmmmnnnnn) sets P3 to mmmmm/10000 and P4 to nnnnn/10000. IOp(3/78=mmmmmnnnnn) sets P5 to mmmmm/10000 and P6 to nnnnn/10000. Here is a route section specifying the functional corresponding to the B3LYP keyword: So for b3lyp*, it should be #P BLYP IOp(3/76=1000001500) IOp(3/77=0720008000) IOp(3/78=0810010000) 应该是这个办法吧，可以改变HF% |
12楼2011-10-25 10:28:44
yongleli
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4楼2011-10-23 10:55:08
yongleli
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5楼2011-10-23 10:56:06
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我的审稿意见也是这个意思， 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 “later” spin-crossing. 看到你的帖子了，正好想请教你一下 |
6楼2011-10-23 11:29:36
