LIBXC1

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Revision as of 16:00, 20 December 2021 by Ftran (talk | contribs)

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 available functionals are listed on the Libxc website[3] and are essentially of three types: exchange (_X_), correlation (_C_) and exchange-correlation (_XC_). The possibilities for LIBXC1 and LIBXC2 are the following:

  • Both LIBXC1  and LIBXC2  are used and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse.
  • Only LIBXC1  (or LIBXC2 ) is used and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional. It can also be a correlation (_C_) functional, but such a calculation without exchange would not make sense.


Related Tags and Sections

AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals

Examples that use this tag