LIBXC1: Difference between revisions
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*Only {{TAGDEF|LIBXC1}} (or {{TAGDEF|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. | *Only {{TAGDEF|LIBXC1}} (or {{TAGDEF|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. | ||
<span id="HSE03"> | |||
*HSE03<ref name="heyd:jcp:03"/><ref name="heyd:jcp:04"/><ref name="heyd:jcp:06"/> | |||
{{TAG|LHFCALC}} = .TRUE. | |||
{{TAG|HFSCREEN}} = 0.3 | |||
<references> | <references> | ||
Revision as of 09:16, 21 December 2021
LIBXC1 = [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_) or 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.
LHFCALC = .TRUE. HFSCREEN = 0.3
- ↑ M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).
- ↑ S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).
- ↑ https://www.tddft.org/programs/libxc/]
- ↑ Cite error: Invalid
<ref>tag; no text was provided for refs namedheyd:jcp:03 - ↑ Cite error: Invalid
<ref>tag; no text was provided for refs namedheyd:jcp:04 - ↑ Cite error: Invalid
<ref>tag; no text was provided for refs namedheyd:jcp:06
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals