HFSCREEN: Difference between revisions

Revision as of 21:00, 18 January 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

Examples that use this tag

Revision as of 20:59, 18 January 2022 (view source) Ftran (talk \| contribs) No edit summary ← Older edit		Revision as of 21:00, 18 January 2022 (view source) Ftran (talk \| contribs) No edit summary Newer edit →
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	{{TAGDEF\|HFSCREEN\|[real]\|none}}		{{TAGDEF\|HFSCREEN\|[real]\|0 (none)}}

	Description: {{TAG\|HFSCREEN}} (in Å<sup>-1</sup>) specifies the range-separation parameter in [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated\|range separated hybrid functionals]].		Description: {{TAG\|HFSCREEN}} (in Å<sup>-1</sup>) specifies the range-separation parameter in [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated\|range separated hybrid functionals]].