Author Topic: Hessian calculation using riper  (Read 3525 times)

Danieldeis

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Hessian calculation using riper
« on: August 25, 2023, 09:40:31 AM »
Hello,

I would like to ask if and how it is possible to do a Hessian calculation after optimising a geometry with jobex riper?

Thanks for your help.

Kind regards
Daniel 

antti_karttunen

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Re: Hessian calculation using riper
« Reply #1 on: August 25, 2023, 09:55:19 AM »
Hello Daniel,

Is your system periodic in 3D? In that case, phonons can be studied with Phonopy: https://phonopy.github.io/phonopy/turbomole.html#turbomole-interface.

Best wishes,
Antti

Danieldeis

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Re: Hessian calculation using riper
« Reply #2 on: August 25, 2023, 12:27:32 PM »
Hello Antti,

yes my system is in 3D. I will have a look at phonopy. Thank you very much. So it is possible to verify the minimum structure with a hessian with phonopy?

Kind regards,
Daniel

antti_karttunen

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Re: Hessian calculation using riper
« Reply #3 on: August 25, 2023, 09:01:28 PM »
Hi Daniel,

exactly, with Phonopy you can calculate phonon dispersion relations. If you see no imaginary phonon modes, the structure is at a true local minimum.

Best,
Antti