Multiwfn forum / Transition state problem

Re: Transition state problem

dummy@example.com (aitouna) — Fri, 08 Nov 2019 19:45:40 +0000

Thank you very much Professor Tian Lu.

Re: Transition state problem

dummy@example.com (sobereva) — Fri, 08 Nov 2019 13:54:17 +0000

Probably the initial guess automatically generated by QST2 is too poor.
Consider using opt(ts,calcfc,noeigen) keyword with proper initial guess of TS geometry. I always prefer opt=TS over opt=QST2, because in the case of opt=TS the initial guess is fully controllable.

Transition state problem

dummy@example.com (aitouna) — Fri, 08 Nov 2019 12:12:28 +0000

Hi everybody,

I optimized a transition state (QST method), and the optimization finished normally (all the criteria are YES), but the imaginary frequency not correspond to breaking/forming bond. I don't know how to fix this situation.

Sincerely,
Anas Ouled aitouna