TURBOMOLE Users Forum
TURBOMOLE Modules => Statpt => Topic started 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
-
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
-
Dear Arnim,
Many thanks for your reply! It works now.
Best,
Evgeniy