HFSCREEN: Difference between revisions
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Description: {{TAG|HFSCREEN}} specifies the range-separation parameter in [[hybrid_functionals#range_separated|range separated hybrid functionals]]. | Description: {{TAG|HFSCREEN}} specifies the range-separation parameter in [[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 HSE03 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 [[specific_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[specific_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 16:56, 2 February 2011
HFSCREEN = [real]
Default: HFSCREEN = none
Description: HFSCREEN 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, hybrid functionals, range separated hybrid functionals, settings for specific hybrid functionals