[Pw_forum] transition state doesn't converge
gm030212 at gmail.com
Tue May 17 09:57:29 CEST 2011
I am trying to use CI to search transition state.
The initial and final state 's structure are very different and there is no
intermediate between them.
The transition state is easily got by Gaussian program with very small
I tried two ways.
1 Use initial and final state and large/small num_of_images
2 use initial and final state, and an intermediate ( from Gaussian ts
Both of the ways can not successfully find the TS, The TS searching
calculation does not converge.
Does there anyone have experience to solve this kind of problems?
Thank you very much.
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