LIBXC1

From VASP Wiki
Revision as of 15:56, 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 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  (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.

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

Retrieved from "https://www.vasp.at/wiki/index.php?title=LIBXC1&oldid=13406"