LIBXC1

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LIBXC1/LIBXC2 = [integer] or [string] 

Description: LIBXC1/LIBXC2 specify the functionals from the library of exchange-correlation functionals [1] 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

  1. ↑ L. Lin, J. Chem. Theory Comput. 12, 2242-2249 (2016).
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