[CP2K-user] [CP2K:17922] Re: Hartree-Fock setting in CP2K

[Matt Watkins]

Hi,
yes, that looks OK and should work for a molecule / nanoparticle type 
system. You probably want to set the MEMORY keyword as high as you can 
afford.
Also, I'd suggest starting from a DFT calculation (LDA or GGA) and consider 
screening on the initital density.

Matt

On Tuesday, 18 October 2022 at 06:52:20 UTC+1 luju... at gmail.com wrote:

> Hello everyone,
>   I want to use CP2K to do a pure Hartree-Fock calculation. But I do not 
> know whether my input is right. Here is my input in XC section:
>      &XC
>        &XC_FUNCTIONAL  NONE
>        &END XC_FUNCTIONAL
>        &HF
>          FRACTION 1.00
>          &SCREENING
>            EPS_SCHWARZ 1.0E-8
>          &END SCREENING
>        &END HF
>      &END XC
>   Could anyone give help? I would be very be appreciated!
>   Jun-Bo
>

-- 
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/7675ab05-92b3-4585-afdd-b6a7585e86adn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221021/6b504d76/attachment.htm>