[CP2K-user] [CP2K:16186] Re: potential_type for B3LYP, periodic system

[mdsimula...@gmail.com]

Hi,

I am interested in this question as well.

Thanks,
Kenny

On Monday, October 11, 2021 at 7:16:40 AM UTC-4 mozhdehmo... at gmail.com 
wrote:

> Hi, 
>
> I am trying to optimize alpha glycine with B3LYP. It is supposed to use 
> the TRUNCATED or SHORTRANGE type of potential in the HF section. 
> 1) I would like to know that which one is is a better choice?
> Alpha glycine has a monoclinic unit cell. 
>
>    &CELL
>       ABC  4.9669 11.459 5.4231
>       ALPHA_BETA_GAMMA 90.0 114.916 90.0
>       SYMMETRY MONOCLINIC
>    &END CELL
>
> 2) Should I use the smallest unit cell parameter for 
> choosing CUTOFF_RADIUS?
> P.S. Please find my attached input. 
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/4ff79dc8-3b7c-431d-9f81-c0f34ae919d7n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211104/065eac44/attachment.htm>