Sob老师,您好！麻烦解答下，审稿人意见，让重新用长程校正泛函去计算，我可以选择用CAM-B3lyp吗？“B3LYP is well known to overdelocalize the wavefunctions in conjugated systems and to favor more planar structures (torsion potentials and dihedral angles are not accurately evaluated). So the current geometry results can simply not be considered as reliable. The authors are suggested to carry out the calculation with a much better level of theory, such as optimally tuned long-range corrected functionals.”
Sob老师，我原本的基态计算是采用的B3lyp.审稿人建议换个泛函去计算。“B3LYP is well known to overdelocalize the wavefunctions in conjugated systems and to favor more planar structures (torsion potentials and dihedral angles are not accurately evaluated). So the current geometry results can simply not be considered as reliable. The authors are suggested to carry out the calculation with a much better level of theory, such as optimally tuned long-range corrected functionals.”这种情况下换什么泛函比较好点？
各位老师，orca3.0.3结合NBO6.0做NBO分析，提示错误为Error: read an unknown NBO type
NBOTYP(188)=3
don't know how to deal with this。
我查阅了NBO论坛，说ORCA做NBO时不能搜索3中心轨道（NBO 43 for your system is a 3-center orbital, and ORCA apparently doesn't know what to do with this. ORCA probably only expects 1- and 2-center NBOs.）
If you are using the most recent distribution of NBO6 (download the current distribution of NBOPro if you're not), you can avoid this issue by restricting the NBO search to 1- and 2-center orbitals only (the default is 1-, 2-, and 3-center). This is accomplished using the MCB keyword in $NBO:
$NBO MCB=-3 $END
The "minus three" disables the search for 3-center orbitals.