opt=calcfc oniom(m062x/6-311++g(d,p):b3lyp/6-31g(d):b3lyp/3-21g*)
i am trying to optimize cucurbituril. even in oniom opt, some case it came. but only cucurbit ring not optimized in the same or higher level. i try many keywords. change the basis set, and created the input from outputs like that i tried many but still it won't work.
Your calculation is already close to converge. The question is that the initial relaxation steps set as 50 (as I remembered) in Gaussian. You can use this keyword to change it 'opt=(maxcycles=300)'. However, in your case, you can restart the calculation from what you got so far because it is already close to converge, only needs some additional steps.
Set-up a the calculation on the log file with same parameters, it might have ran out of cycles
I had similar issues recently
- Badges
- Science method