Author Topic: Problems with specifiying itrvec  (Read 4652 times)

evgeniy

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Problems with specifiying itrvec
« 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

Arnim

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Re: Problems with specifiying itrvec
« Reply #1 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

evgeniy

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Re: Problems with specifiying itrvec
« Reply #2 on: November 03, 2009, 01:39:03 pm »
Dear Arnim,

Many thanks for your reply! It works now.

Best,
Evgeniy