Author Topic: Perfoming transition state search with relax  (Read 5619 times)

evgeniy

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Perfoming transition state search with relax
« on: November 02, 2009, 10:11:40 am »
Dear All,

I am wondering what options should one specify
to perform a transition state search with relax.

Also I wonder about the meaning of itrvec in
$statpt. What does the number >0 mean?
(I mean what is the "index of transition vector"?)
Thanks!

Best regards,
Evgeniy

christof.haettig

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Re: Perfoming transition state search with relax
« Reply #1 on: November 24, 2009, 12:11:49 pm »
Hi,

the relax program can only do minimizations, not transition state searches

The "index of transition vector" is the index of eigenvector or the hessian matrix which points in the direction of thereaction coordinate for which you search the transition state. It must be given to tell the program for which reaction coordinate you want to optimize a transition state...
It is all described in the manual and the references to the literature given there.

Christof

evgeniy

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Re: Perfoming transition state search with relax
« Reply #2 on: December 14, 2009, 10:36:36 am »
Dear Christof,

Many thanks for your reply.

Best regards,
Evgeniy