综上所述，r2SCAN-3c泛函配合def2-mTZVPP基组在提供足够准确度的同时，显著降低了计算负担，使得它成为...
如果B97-3c没虚频用B97-3c就完了，对于几何优化目的，r2SCAN-3c不会比B97-3c有明显优势。而如果B97-...
使用r2SCAN-3c，提示：NOTIFICATION: Different basis set in ORCA and otool_gcp:；NOTIFICATION: ...
如果算过渡金属-有机体系，先用 GFN-xtb 几何优化再用 r2SCAN-3c 结合 mTZVPP 算能量，也是一种高...
r2SCAN-3c默认就会用RIJ加速，不用特意写
我的使用目的是先用较准确且快的r2SCAN-3c做批量计算 ...可以，具体在orca手册里搜"Assigning or ...
提交任务后会生成.err和.log文件，不过 ...err有报错没有关系，只要.out是normal termination ...
The C–H···Cl and particularly the C–H···S hydrogen bond lengths are better predicted by r2SCAN-3c (∆BC-H…Cl = 0.36 Å, ∆BC-H…S = 0.21 Å). In addition to the geometric parameters, the complexation energies were calculated with r2SCAN-3c in gas and o-xylene ...