TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: Danieldeis on September 07, 2023, 03:21:40 PM

Title: NumForce using riper
Post by: Danieldeis on September 07, 2023, 03:21:40 PM

Hello,

I would like to ask if it is possible to force NumForce to use riper as program to generate MOs and for the gradients?

Thank you very much for any information.

Kind regards,
Daniel

Title: Re: NumForce using riper
Post by: antti_karttunen on September 07, 2023, 08:15:40 PM

Hi,

there does not currently seem to be such option. But if you want to experiment a little bit, it would be easy to modify NumForce to run riper. The binaries are chosen within the if-tree after the following line:

Code: [Select]

# set dscf-, grad- and moloch- commands

I did not test it myself, but I would imagine that for molecules it could work like this.

Best,
Antti

Title: Re: NumForce using riper
Post by: Danieldeis on September 08, 2023, 09:29:29 AM

Hallo,

thank you very much. I will try it.

Kind regards,
Daniel

Title: Re: NumForce using riper
Post by: uwe on September 26, 2023, 06:10:55 PM

Hello,

just a hint: If you are interested in vibrations/phonons of periodic systems please see: https://phonopy.github.io/phonopy/

Best regards, Uwe

Title: Re: NumForce using riper
Post by: uwe on September 26, 2023, 06:12:21 PM

Hi,

oh, Antti already pointed to phonopy in your other post...

Thanks, Antti!!