TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: Danieldeis on August 25, 2023, 09:40:31 AM

Title: Hessian calculation using riper
Post by: Danieldeis 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 

Title: Re: Hessian calculation using riper
Post by: antti_karttunen 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 (https://phonopy.github.io/phonopy/turbomole.html#turbomole-interface).

Best wishes,
Antti

Title: Re: Hessian calculation using riper
Post by: Danieldeis 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

Title: Re: Hessian calculation using riper
Post by: antti_karttunen 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