HFSCREEN

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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, LTHOMAS, hybrid functionals, range separated hybrid functionals, settings for specific hybrid functionals

Examples that use this tag