Author Topic: NumForce using riper  (Read 3681 times)

Danieldeis

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NumForce using riper
« 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

antti_karttunen

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Re: NumForce using riper
« Reply #1 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

Danieldeis

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Re: NumForce using riper
« Reply #2 on: September 08, 2023, 09:29:29 AM »
Hallo,

thank you very much. I will try it.

Kind regards,
Daniel

uwe

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Re: NumForce using riper
« Reply #3 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

uwe

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Re: NumForce using riper
« Reply #4 on: September 26, 2023, 06:12:21 PM »
Hi,

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

Thanks, Antti!!