AGGAC: Difference between revisions

Revision as of 16:02, 15 February 2023

AGGAC = [real]
Default: AGGAC = 1.0 if AEXX $\neq$ 1.0 or 0.0 if LHFCALC $=$ .TRUE. and AEXX $=$ 1.0

Description: AGGAC is a parameter that multiplies the gradient correction in the GGA correlation.

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

Related tags and articles

AEXX, ALDAX, ALDAC, AGGAX, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals

Examples that use this tag

@@ Line 1: / Line 1: @@
-{{TAGDEF|AGGAC|[real]|1.0}}
+{{TAGDEF|AGGAC|[real]|1.0 if {{TAG|AEXX}}<math>\neq</math>1.0 or 0.0 if {{TAG|LHFCALC}}<math>=</math>.TRUE. and {{TAG|AEXX}}<math>=</math>1.0}}
-Description: {{TAG|AGGAC}} specifies the fraction of gradient corrections to the correlation in a Hartree-Fock/DFT hybrid functional type calculation.
+Description: {{TAG|AGGAC}} is a parameter that multiplies the gradient correction in the GGA correlation.
 ----
-The sum of the fraction of the exact exchange and LDA exchange is always 1.0, and it is not possible to set the amount of LDA exchange independently. Examples: if {{TAG|AEXX}}=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For {{TAG|AEXX}}=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.
+{{TAG|AGGAC}} can be used as the fraction of gradient correction in the GGA correlation in a Hartree-Fock/GGA hybrid functional.
-The amount of LDA correlation included in the hybrid functional can be specified through the {{TAG|ALDAC}}-tag.
-The amount of gradient correction to the exchange and the correlation contributions can be set indepently, however (some [[list_of_hybrid_functionals|popular hybride functionals]] for instance use only 0.8 of the gradient contribition to the exchange). The GGA flags {{TAG|AGGAX}} and {{TAG|AGGAC}} are only used if GGA is already selected (for LDA type calculations no gradient correction will be added regardless of values is used for {{TAG|AGGAX}} and {{TAG|AGGAC}}).
 == Related tags and articles ==
 {{TAG|AEXX}},
+{{TAG|ALDAX}},
+{{TAG|ALDAC}},
 {{TAG|AGGAX}},
-{{TAG|ALDAC}},
+{{TAG|AMGGAX}},
+{{TAG|AMGGAC}},
 {{TAG|LHFCALC}},
 [[list_of_hybrid_functionals|List of hybrid functionals]]