LIBXC1: Difference between revisions
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{{TAGDEF|LIBXC1/LIBXC2|[integer] or [string]}} | {{TAGDEF|LIBXC1/LIBXC2|[integer] or [string]}} | ||
Description: {{TAG|LIBXC1/LIBXC2}} specify the functionals from the library of exchange-correlation functionals {{cite|lehtola:sx:18}}that one wants to use. | Description: {{TAG|LIBXC1/LIBXC2}} specify the functionals from the library of exchange-correlation functionals {{cite|lehtola:sx:18}} that one wants to use. | ||
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LIBXC1 and LIBXC2 can be either integers (e.g, 101 for PBE exchange) or strings (e.g., GGA_X_PBE). The list | LIBXC1 and LIBXC2 can be either integers (e.g, 101 for PBE exchange) or strings (e.g., GGA_X_PBE). The list | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 15:11, 20 December 2021
LIBXC1/LIBXC2 = [integer] or [string]
Description: LIBXC1/LIBXC2 specify the functionals from the library of exchange-correlation functionals that one wants to use.
LIBXC1 and LIBXC2 can be either integers (e.g, 101 for PBE exchange) or strings (e.g., GGA_X_PBE). The list
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals