AGGAX: Difference between revisions

Revision as of 15:57, 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.

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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.
-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.
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