Author Topic: Some doubts related with finding a transition state using turbomole  (Read 360 times)


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Dear everyone

I hope everyone is OK.

I am here again trying to solve some problems that I have had trying to find a transition state using the program turbomole.

I hope somebody can help me.

First. I have some kind of confussion related with the meaning of the term itvc. Is it not related with the number of vibrational mode you obtain after performing a vibrational calculation?

Second. I have performed a series of geometry optimizations calculations. After finishing them I perform a vibrational calculation to check the imaginary vibrational modes. But, I have found more that one imaginary vibrational modes. I was thinking to use the module screwer. Do you recommend to use that module?