AGGAX: Difference between revisions
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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. | ||
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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. | ||
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. | 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. | ||
Revision as of 15:30, 15 February 2023
AGGAX = [real]
Default: AGGAX = 1.0-AEXX if LHFCALC=.TRUE. or 1.0 if LHFCALC=.FALSE.
Description: AGGAX is a parameter that multiplies the gradient correction in the GGA exchange.
AGGAX can be used as the fraction of gradient correction in the GGA exchange in a Hartree-Fock/GGA hybrid functional.
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 AEXX=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For AEXX=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.
Related tags and articles
AEXX, ALDAX, ALDAC, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals