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="lehtola:sx:18"/><ref name="lehtola:sx:18"/> that one wants to use.
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

Examples that use this tag