AGGAC: Difference between revisions
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{{DEF|AGGAC|1.0 | if {{TAG|LHFCALC}}<math>=</math>.FALSE. or {{TAG|AEXX}}<math>\neq</math>1.0 | 0.0 | if {{TAG|LHFCALC}}<math>=</math>.TRUE. and {{TAG|AEXX}}<math>=</math>1.0}} | {{DEF|AGGAC|1.0 | if {{TAG|LHFCALC}}<math>=</math>.FALSE. or {{TAG|AEXX}}<math>\neq</math>1.0 | 0.0 | if {{TAG|LHFCALC}}<math>=</math>.TRUE. and {{TAG|AEXX}}<math>=</math>1.0}} | ||
Description: {{TAG|AGGAC}} is a parameter that multiplies the gradient correction in the GGA correlation. | Description: {{TAG|AGGAC}} is a parameter that multiplies the gradient correction in the GGA correlation functional. | ||
---- | ---- | ||
{{TAG|AGGAC}} can be used as the fraction of gradient correction in the GGA correlation in a Hartree-Fock/ | {{TAG|AGGAC}} can be used as the fraction of gradient correction in the GGA correlation in a Hartree-Fock/DFT hybrid functional. | ||
{{NB|mind| | |||
*{{TAG|AGGAC}} is implemented for all functionals listed at {{TAG|GGA}} except AM05. | |||
*{{TAG|AGGAC}} 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|AGGAC|Examples|Examples that use this tag}} | {{sc|AGGAC|Examples|Examples that use this tag}} | ||
Latest revision as of 11:12, 7 February 2024
AGGAC = [real]
| Default: AGGAC | = 1.0 | if LHFCALC.FALSE. or AEXX1.0 |
| = 0.0 | if LHFCALC.TRUE. and AEXX1.0 |
Description: AGGAC is a parameter that multiplies the gradient correction in the GGA correlation functional.
AGGAC can be used as the fraction of gradient correction in the GGA correlation in a Hartree-Fock/DFT hybrid functional.
| Mind: |
Related tags and articles
AEXX, ALDAX, ALDAC, AGGAX, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism