LIBXC1: Difference between revisions
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{{TAGDEF|LIBXC1/LIBXC2|[integer] or [string]}} | {{TAGDEF|LIBXC1/LIBXC2|[integer] or [string]}} | ||
Description: {{TAG|LIBXC1/LIBXC2}} specify the functionals from the library of exchange-correlation functionals <ref name=" | Description: {{TAG|LIBXC1/LIBXC2}} specify the functionals from the library of exchange-correlation functionals <ref name="marques:cpc:12"/><ref name="lehtola:sx:18"/> that one wants to use. | ||
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LIBXC1 and LIBXC2 can be either integers (e.g, 101 for PBE exchange) or strings (e.g., GGA_X_PBE). The list | LIBXC1 and LIBXC2 can be either integers (e.g, 101 for PBE exchange) or strings (e.g., GGA_X_PBE). The list | ||
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== References == | == References == | ||
<references> | <references> | ||
<ref name="marques:cpc:12">[https://doi.org/10.1016/j.cpc.2012.05.007 M. A. L. Marques, Comput. Pyhs. Commun. 183, 2272 (2012).]</ref> | |||
<ref name="lehtola:sx:18">[https://doi.org/10.1016/j.softx.2017.11.002 S. Lehtola, C. Steigmann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1 (2018).]</ref> | <ref name="lehtola:sx:18">[https://doi.org/10.1016/j.softx.2017.11.002 S. Lehtola, C. Steigmann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1 (2018).]</ref> | ||
</references> | </references> | ||
Revision as of 14:51, 20 December 2021
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
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals