[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
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