NumForce using riper

[Danieldeis]

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

[antti_karttunen]

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 Expand

# 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

[Danieldeis]

Hallo,

thank you very much. I will try it.

Kind regards,
Daniel

[uwe]

Hello,

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

Best regards, Uwe

[uwe]

Hi,

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

Thanks, Antti!!