LIBXC1: Difference between revisions
No edit summary |
No edit summary |
||
| Line 6: | Line 6: | ||
*Both {{TAGDEF|LIBXC1}} and {{TAGDEF|LIBXC2}} are used and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse. | *Both {{TAGDEF|LIBXC1}} and {{TAGDEF|LIBXC2}} are used and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse. | ||
*Only {{TAGDEF|LIBXC1}} is used and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional. | *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. | ||
* | * | ||
Revision as of 15:56, 20 December 2021
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 possibilities 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.
The available functionals are listed on the Libxc website[3].
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals