LIBXC1

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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


References

  1. ↑ J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005).
  2. ↑ S. Lehtola, C. Steigmann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1 (2018).

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Related Tags and Sections

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

Examples that use this tag

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