HFSCREEN: Difference between revisions

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, settings for specific hybrid functionals

Examples that use this tag

@@ Line 3: / Line 3: @@
 Description: {{TAG|HFSCREEN}} (in &Aring;<sup>-1</sup>) specifies the range-separation parameter in [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]].
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-In case {{TAG|LHFCALC}}=.TRUE., in combination with PBE potentials (or {{TAG|GGA}}=PE), attributing a value to {{TAG|HFSCREEN}} will switch from the PBE0 functional to e.g., the closely related [[specific_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[specific_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals.
+In case {{TAG|LHFCALC}}=.TRUE., in combination with PBE potentials (or {{TAG|GGA}}=PE), attributing a value to {{TAG|HFSCREEN}} will switch from the PBE0 functional to e.g., the closely related [[list_of_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[list_of_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals.
 == Related Tags and Sections ==