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zyr3365754木蟲(chóng) (著名寫(xiě)手)
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[求助]
大家?guī)兔纯催@個(gè)修改意見(jiàn),謝謝!
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小弟用ELF分析了團(tuán)簇中原子之間的鍵的強(qiáng)弱,審稿人意見(jiàn)如下: 1. What will I really learn new from the ELF data compared to the bond analysis done before, beside that there is the strongest bond between the Si atoms. 大家?guī)兔Ψ治鲆幌聦徃迦说囊馑??br /> 小弟在此謝過(guò)各位。 另外,還想問(wèn)一下,自旋期望值能說(shuō)明什么?意見(jiàn)如下: 2. I doubt, that the HOMO-LUMO gaps can be tell much about the stability, especially the open shell cases can have significant multi-reference character, which can be not determined with the DFT calculation. From figure 3 I get the impression that they used unrestricted DFT, can they please provide the spin expectation value to judge the quality of these calculations. What do the authors mean with effective core potential for the HOMO-LUMO gap. |
找到一些相關(guān)的精華帖子,希望有用哦~
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