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:2018}}  that one wants to use.
Description: {{TAG|LIBXC1/LIBXC2}} specify the functionals from the library of exchange-correlation functionals {{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}  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  

Revision as of 15:14, 20 December 2021

LIBXC1/LIBXC2 = [integer] or [string] 

Description: LIBXC1/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 (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

Examples that use this tag