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]],
[[specific_hybrid_functionals|settings for specific 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

Examples that use this tag