LIBXC1: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{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 | Description: {{TAG|LIBXC1/LIBXC2}} specify the functionals from the library of exchange-correlation functionals {{cite|paier:jcp:05}}<ref name="lehtola:sx:18"/> 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 | LIBXC1 and LIBXC2 can be either integers (e.g, 101 for PBE exchange) or strings (e.g., GGA_X_PBE). The list | ||
Revision as of 14:52, 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
Cite error: <ref> tag with name "marques:cpc:12" defined in <references> is not used in prior text.
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals