AGGAX: Difference between revisions
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{{DEF|AGGAX|1.0-{{TAG|AEXX}} | if {{TAG|LHFCALC}}{{=}}.TRUE. | 1.0 | if {{TAG|LHFCALC}}{{=}}.FALSE.}} | {{DEF|AGGAX|1.0-{{TAG|AEXX}} | if {{TAG|LHFCALC}}{{=}}.TRUE. | 1.0 | if {{TAG|LHFCALC}}{{=}}.FALSE.}} | ||
Description: {{TAG|AGGAX}} is a parameter that multiplies the gradient correction in the GGA exchange. | Description: {{TAG|AGGAX}} is a parameter that multiplies the gradient correction in the GGA exchange functional. | ||
---- | ---- | ||
{{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| | |||
*{{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). | |||
}} | |||
== Related tags and articles == | == Related tags and articles == | ||
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{{TAG|AMGGAC}}, | {{TAG|AMGGAC}}, | ||
{{TAG|LHFCALC}}, | {{TAG|LHFCALC}}, | ||
[[list_of_hybrid_functionals|List of hybrid functionals]] | [[list_of_hybrid_functionals|List of hybrid functionals]], | ||
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]] | |||
{{sc|AGGAX|Examples|Examples that use this tag}} | {{sc|AGGAX|Examples|Examples that use this tag}} | ||
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