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LuPeng5366新蟲 (著名寫手)
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論文初審意見回來，但沒有看懂是什么意思，請大家?guī)兔χ更c個下，謝謝！ 已有6人參與
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論文初審意見回來，但沒有看懂是什么意思，不知道該怎么處理，請大家?guī)兔χ更c個下，謝謝！ Reviewer #1: In the submitted manuscript the authors report a systematic study about the structures, stabilities and electronic properties of several small pure and binary clusters composed by Ag and Cr. The strategy followed, with respect to properties and indices of stability etc is well established the last decade by numerous studies devoted in small and medium sized clusters. The presentation of the obtained results is clear and helps the reader to follow the reported results. *Everything would be fine if the clusters considered were of trivial electronic structure* The systems chosen are very hard to treat cases. Some of those bear electronic structures which cannot be treated by a monodeterminal method. Especially the smallest members of this work (dimers and trimmers) are notorious in the community about their ease of treating. For instance Cr2 is a very well known case of a dimer bearing large multi- referential character accounting to 47% of the total wave function. I performed personally the T1 diagnostic as implemented in G09 (the same goes for g03) using the same geometry and basis set used in the submitted study and I found that the respective quantity is more than 2 times larger than the proposed limit of (0.02) The same goes for some of the three-atomic systems presented. Maybe the authors are aware of this essential problem since as it is clarified in the text this study focuses more on the obtained trends than in presenting values that could be compared to the literature. *However, it is also true that reliable trends can be only obtained from reliable methods*. For this reason I cannot propose this paper to be accepted in its current form, even if the trends revealed might prove similar to those obtained from more suitable methods. In a future attempt on such systems the authors should check the multi-referential character of each cluster plus the stability of each the wavefuctions used. Some of the larger clusters considered may not suffer from the effects described above, thus, the obtained results might prove reliable. There is additional documentation related to this decision letter. To access the file(s), please click the link below. You may also login to the system and click the 'View Attachments' link in the Action column. |
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LuPeng5366: 金幣+100, ★有幫助, 5 2014-04-19 12:25:41
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