[CP2K-user] [CP2K:17887] Hartree-Fock setting in CP2K

Junbo Lu lujunbo15 at gmail.com
Tue Oct 18 05:52:20 UTC 2022


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/5e4d10fe-37be-4cc7-a8ea-afe45efabb9an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221017/494acec7/attachment.htm>


More information about the CP2K-user mailing list