HFSCREEN: Difference between revisions
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[[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]], | [[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]], | ||
[[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]], | [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]], | ||
[[ | [[list_of_hybrid_functionals|settings for specific hybrid functionals]] | ||
{{sc|HFSCREEN|Examples|Examples that use this tag}} | {{sc|HFSCREEN|Examples|Examples that use this tag}} | ||
Revision as of 18:58, 14 March 2022
HFSCREEN = [real]
Default: HFSCREEN = 0 (none)
Description: HFSCREEN (in Å-1) specifies the range-separation parameter in range separated hybrid functionals.
In case LHFCALC=.TRUE., in combination with PBE potentials (or GGA=PE), attributing a value to HFSCREEN will switch from the PBE0 functional to e.g., the closely related HSE03 (HFSCREEN=0.3) or HSE06 (HFSCREEN=0.2) functionals.
Related Tags and Sections
AEXX, AGGAX, AGGAC, ALDAC, LTHOMAS, hybrid functionals, range separated hybrid functionals, settings for specific hybrid functionals