标题: 求助：如何回复审稿人要求证明结构与能量方法一致性问题 [打印本页] 作者Author: ruiyi 时间: 7 hour ago 标题: 求助：如何回复审稿人要求证明结构与能量方法一致性问题 求助各位老师,
最近投的一篇关于弱相互作用分析的文章中，我用B3LYP-D3BJ做的几何优化，能量计算用CCSD(T) /aug-cc-pVDZ。
审稿人提出的这样的问题：“The study investigates weak interactions that are necessarily very structure-dependent. Since structure optimization and accurate single-point energy calculations where performed with different methods (dispersion-corrected DFT vs coupled-cluster calculations), it is not clear that the bonding analysis took place at the minimum of the accurate method. The authors should attempt to verify that the obtained minimum structures are indeed meaningful. This could be done by calculating (numerically) the remaining gradients at coupled-cluster level, or obtaining an ensemble of structures with slightly different DFT methods and dispersion corrections and checking the agreement of the coupled-cluster results for such an ensemble of structures. The latter way is more indirect but potentially more feasible computationally. Without such a check, it is hard to convince the reader that the small effects such as the synergistic stabilization in the ternary cluster is not an artifact of the approach.”
请问能否只按照博文量子化学研究中切换泛函应当注意的问题 - 量子化学 (Quantum Chemistry) - 计算化学公社中的方法：讲清切换泛函的原因，并引用一些文献切换泛函的例子作为支撑。后续还需要按照审稿人的建议证明一下结构与能量方法一致性的问题吗？
应当如何回复呢？
作者Author: KazusaT 时间: 11 min ago
用几个结构按审稿人说的做最能“堵住他的嘴” XD
不过如果不太好补计算的话引用文献一般也可以，引用的文献最好跟你的体系有一定的相似性。