露珠 我的是输出文件里显示 Error: SCF iterations not converged in 300 iterations Geometry ...
之后对优化好的过渡态计算频率，出现SCF iterations not converged in 1000 iterations 的错误，计算中...
SCF一开始会看到Integral accuracy reduced to 1.0D-05 until final iterations.的提示。
that aids convergence, particularly when there are large fluctuations in the first SCF iterations....
Related to@fishjojo's comment, the O-H bonds in the molecule are much longer than their equilibrium bond length so I'm not so surprised that the SCF takes a few iterations. I tried this problem in ORCA 4.2.1 and found that it also took more than 20 iterations to converge using their...
之后对优化好的过渡态计算频率，出现SCF iterations not converged in 1000 iterations 的错误，计算中...