TURBOMOLE Users Forum

TURBOMOLE Modules => Relax => Topic started by: evgeniy on November 02, 2009, 10:11:40 AM

Title: Perfoming transition state search with relax
Post by: evgeniy 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

Title: Re: Perfoming transition state search with relax
Post by: christof.haettig 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

Title: Re: Perfoming transition state search with relax
Post by: evgeniy on December 14, 2009, 10:36:36 AM

Dear Christof,

Many thanks for your reply.

Best regards,
Evgeniy