LIBXC1: Difference between revisions
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LIBXC1 and LIBXC2 can be either integers or strings. The possibilities are the floowing: | LIBXC1 and LIBXC2 can be either integers or strings. The possibilities are the floowing: | ||
*{{TAGDEF|LIBXC1}} | *{{TAGDEF|LIBXC1}} and {{TAGDEF|LIBXC1}} correspond to the exchange and correlation functionals, respectively. | ||
*de | *de | ||
*dwdw | *dwdw | ||
Revision as of 15:37, 20 December 2021
LIBXC1/LIBXC2 = [integer] or [string]
Description: LIBXC1 and LIBXC2 specify the functionals from the library of exchange-correlation functionals [1][2] that one wants to use.
LIBXC1 and LIBXC2 can be either integers or strings. The possibilities are the floowing:
The available functionals are listed on the Libxc website[3].
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals