CCL: G09: ONIOM error: Maximum number of microiterations cycles
exceeded!
- From: "Yelu Shi" <yshi4%a%stevens.edu>
- Subject: CCL: G09: ONIOM error: Maximum number of microiterations
cycles exceeded!
- Date: Thu, 24 Jul 2014 16:18:33 -0400
Sent to CCL by: "Yelu Shi" [yshi4---stevens.edu]
I would like to perform an ONIOM (QM/MM)optimization with electronic embedding.
I finished an ONIOM (QM/MM) optimization without electronic embedding first.
Then with the optimized sturcture, I performed the ONIOM optimization with
electronic embedding. When the optimization ran the first step, there was an
error message: Maximum number of microiterations cycles exceeded! And the job
was terminated. My route section is: # opt=maxcycles=512
oniom(mpwvwn/gen:amber=hardfirst)=embedcharge nosymm
geom=connectivity scf=(fermi,xqc)
How can I fix this error and let the optimization running?
Thanks a lot.
Yelu