LIBXC1

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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 following:

  • Both LIBXC1  and LIBXC2  are used and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse.
  • Only LIBXC1  is used and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional.

The available functionals are listed on the Libxc website[3].


  1. ↑ M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).
  2. ↑ S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).
  3. ↑ https://www.tddft.org/programs/libxc/]

Related Tags and Sections

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

Examples that use this tag

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