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 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. ↑ http://dugi-doc.udg.edu/bitstream/handle/10256/3198/527.pdf?sequence=1 P. Bultinck, C. Van Alsenoy, P. W. Ayers, and R. Carbó Dorca, J. Chem. Phys. 126, 144111 (2007). ]

Related Tags and Sections

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

Examples that use this tag

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