TURBOMOLE Modules > Riper
Hessian calculation using riper
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Danieldeis:
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:
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:
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:
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
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