AGGAX: Difference between revisions

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{{TAG|AGGAX}} can be used as the fraction of gradient correction in the GGA exchange in a Hartree-Fock/GGA hybrid functional.
{{TAG|AGGAX}} can be used as the fraction of gradient correction in the GGA exchange in a Hartree-Fock/GGA hybrid functional.
 
{{NB|important|{{TAG|AGGAX}} can be used only if {{TAG|LHFCALC}}{{=}}.TRUE.}}
{{NB|mind|
{{NB|mind|
*{{TAG|AGGAX}} is implemented for all functionals listed at {{TAG|GGA}} except AM05.
*{{TAG|AGGAX}} is implemented for all functionals listed at {{TAG|GGA}} except AM05.
*{{TAG|AGGAX}} is implemented for the functionals from Libxc, (see {{TAG|LIBXC1}} for details).
*{{TAG|AGGAX}} is implemented for the functionals from Libxc (see {{TAG|LIBXC1}} for details).
}}
}}



Latest revision as of 17:25, 14 February 2024

AGGAX = [real] 

Default: AGGAX = 1.0-AEXX if LHFCALC=.TRUE.
= 1.0 if LHFCALC=.FALSE.

Description: AGGAX is a parameter that multiplies the gradient correction in the GGA exchange functional.


AGGAX can be used as the fraction of gradient correction in the GGA exchange in a Hartree-Fock/GGA hybrid functional.

Important: AGGAX can be used only if LHFCALC=.TRUE.
Mind:
  • AGGAX is implemented for all functionals listed at GGA except AM05.
  • AGGAX is implemented for the functionals from Libxc (see LIBXC1 for details).

Related tags and articles

AEXX, ALDAX, ALDAC, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag