TURBOMOLE Users Forum

TURBOMOLE Modules => Statpt => Topic started by: evgeniy on November 02, 2009, 11:33:51 AM

Title: Problems with specifiying itrvec
Post by: evgeniy on November 02, 2009, 11:33:51 AM

Dear Developers and Users of Turbomole,

I am a bit confused with specifying with "itrvec" the initial
vector for a transition state search. What does actually the number
that follows itrvec mean??? If I have say one mode with an
imaginary frequency should itrvec then be 1 ? On the other
hand it is said in the manual that statpt put the Hessian eigenvectors
in ascending order. What will it cause?

Overall, I will very appreciate if comeone could explain what number
for itrvce I should set up when I have one imaginary frequency.
Many thanks!

Best regards,
Evgeniy

Title: Re: Problems with specifiying itrvec
Post by: Arnim on November 03, 2009, 10:13:12 AM

Hi,

with itrvec you select the mode which you want to follow.
In your case you would have to select 1 to follow the imaginary mode.

Cheers,
Arnim

Title: Re: Problems with specifiying itrvec
Post by: evgeniy on November 03, 2009, 01:39:03 PM

Dear Arnim,

Many thanks for your reply! It works now.

Best,
Evgeniy