话说那个被误以为报错的“Warning!!: The smallest alpha delta epsilon is...”是在说什么量？
A:
**** Warning!!: The largest alpha MO coefficient is 0.10268903D+02
**** Warning!!: The smallest alpha delta epsilon is 0.84363472D-01 （即最小的轨道能量差）
的官方回复
"Gaussian tests the values of the MO coefficients and orbital energies after each SCF calculation. When you get a warning about the smallest delta epsilon, the warning is referring to the difference between orbital energies. Since some of the equations in post-HF methods include a term in the numerator which has the MO coefficients to some positive integer and a difference in orbital energies in the denominator, the calculations can become numerically unstable if the numerator is too large (e.g. MO coefficients too large) or the denominator is too small (orbital energy difference too small). So, this is a warning that the post-HF results may be affected. However, the criteria for these warnings are fairly strict, so the vast majority of the calculations that have these warning messages do not actually suffer from numerical instabilities. If you have results that don't seem to make sense, and these warnings are present, it would be a good idea to repeat the calculation with a different basis set (these problems tend to be worse for basis sets with many diffuse functions) to verify the results."
Authors should employ B3LYP and CAM-B3LYP to get HOMO-LUMO as these functionals are corrected long range transfer.请问老师审稿人给我了这个问题，我之前优化的结构是用M06-2X/6-311++G（d，p）优化的。这意味着我要重新优化结构么，还是在优化结构的基础上算HOMO-LUMO呢。谢谢老师
还是需要在M06-2X/6-311++G（d，p)优化完的结构上继续用 B3LYP and CAM-B3LYP算能量得到HOMO-LUMO呢，谢谢老师
sob老师，我再请问您一个问题，I did not find any comparison with experimental parameters. How can I say that the method used is reliable?，类似于模拟的文章中审稿人提出的质疑，您有什么好的建议去反驳说我们的计算是可靠的么，谢谢啦
The forming C-H bond is about 1.13 ~ 1.18Å for bond 1 and 1.47~1.62 for bond 2 in the TSpric, TSsec, and TSpric(R), while it’s 1.29Å for bond 1 and 1.37 for bond 2 in the TStert. Which lead to the differences of dispersion force correction in the transition structures
What we are considering repulsive in our ONIOM calculations is attractive with proper inclusion of dispersion.
