| Back to the main page of this manual | Input reference of CP2K version 7.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
XC /
XC_FUNCTIONAL /
BECKE97&BECKE97 {Logical} |
|
| activates the functional | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PARAMETRIZATION {Keyword} |
|
| switches between the B97 and Grimme parametrization | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ORIG |
|
List of valid keywords:
|
SCALE_C {Real} |
|
| scales the correlation part of the functional | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
SCALE_X {Real} |
|
| scales the exchange part of the functional, if -1 the default for the given parametrization is used | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
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