HFSCREEN: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|HFSCREEN|[real]|none}} | {{TAGDEF|HFSCREEN|[real]|none}} | ||
Description: {{TAG|HFSCREEN}} specifies the range-separation parameter in [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]]. | Description: {{TAG|HFSCREEN}} (in \AA) specifies the range-separation parameter in [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid 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. | 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. | ||
Revision as of 20:58, 18 January 2022
HFSCREEN = [real]
Default: HFSCREEN = none
Description: HFSCREEN (in \AA) 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