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 | *{{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: |
Related tags and articles
AEXX, ALDAX, ALDAC, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism