<![CDATA[Multiwfn forum / Transition state problem]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=240 Fri, 08 Nov 2019 19:45:40 +0000 FluxBB <![CDATA[Re: Transition state problem]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=739#p739 Thank you very much Professor Tian Lu.

]]> Fri, 08 Nov 2019 19:45:40 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=739#p739 <![CDATA[Re: Transition state problem]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=738#p738 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.

]]> Fri, 08 Nov 2019 13:54:17 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=738#p738 <![CDATA[Transition state problem]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=737#p737 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

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