[CP2K-user] [CP2K:17082] Practicality and reliability of hybrid functional for PBC calculations

[Mostafa Abedi]

Dear Juerg,
Many thanks for your great suggestions. I'll try them. 

Best,
Mostafa

On Saturday, June 4, 2022 at 5:50:41 AM UTC-4 jgh wrote:

> Hi
>
> to efficiently use the HFX code in CP2K you should use a segmented 
> contracted basis. I would
> suggest to use the "GTH" basis sets from data/GTH_BASIS_SETS.
>
> However, the real power of the code lies in the ADMM approximation. Use 
> the MOLOPT basis
> sets with a corresponding ADMM basis (e.g. cpFIT3)
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Mostafa Abedi <abedimo... at gmail.com>
> Sent: Friday, June 3, 2022 5:41 PM
> To: cp... at googlegroups.com
> Subject: [CP2K:17076] Practicality and reliability of hybrid functional 
> for PBC calculations
>
> Hi Everyone,
> I am planning to perform some PBC AIMD simulations for a bulk methane 
> system containing 100 CH4 molecules. My preference is to use the ωB97M-V or 
> M06-2X functionals with a triple-zeta basis set. I've been running a test 
> calculation with ωB97M-V and it seems it's extremely slow even with the SZV 
> basis set. I'd like to know if there is any way to make it faster. Any 
> suggestions or help would be greatly appreciated. Many thanks.
>
> Best,
> Mostafa
>
> --
> 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+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/CAHQ2YDxuz%2BH1%2BTtv0pARcQDR_1Ytp4wFh-SYjXYtW7Kzturd-g%40mail.gmail.com
> <
> https://groups.google.com/d/msgid/cp2k/CAHQ2YDxuz%2BH1%2BTtv0pARcQDR_1Ytp4wFh-SYjXYtW7Kzturd-g%40mail.gmail.com?utm_medium=email&utm_source=footer
> >.
>

-- 
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/a8982352-9535-477b-b032-d414b44a25ebn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220604/a47844b3/attachment.htm>