| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_GGA_X_N12_SX&HYB_GGA_X_N12_SX {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. |
SCALE {Real} |
|
| Scales this functional | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_BETA {Real} |
|
| Fraction of short-range exact exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.50000000E-001 |
_CC00 {Real} |
|
| _CC00 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.81116000E-001 |
_CC01 {Real} |
|
| _CC01 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.88858000E+000 |
_CC02 {Real} |
|
| _CC02 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.78590000E+000 |
_CC03 {Real} |
|
| _CC03 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.79456000E-001 |
_CC10 {Real} |
|
| _CC10 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-8.12270000E-002 |
_CC11 {Real} |
|
| _CC11 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.08723000E+000 |
_CC12 {Real} |
|
| _CC12 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-4.18682000E+000 |
_CC13 {Real} |
|
| _CC13 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.00000000E+001 |
_CC20 {Real} |
|
| _CC20 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.36236000E-001 |
_CC21 {Real} |
|
| _CC21 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.45678000E+000 |
_CC22 {Real} |
|
| _CC22 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.00000000E+001 |
_CC23 {Real} |
|
| _CC23 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.51105000E+001 |
_CC30 {Real} |
|
| _CC30 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.09913000E-001 |
_CC31 {Real} |
|
| _CC31 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.30001000E+001 |
_CC32 {Real} |
|
| _CC32 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.24877000E+001 |
_CC33 {Real} |
|
| _CC33 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.98363000E+001 |
_OMEGA {Real} |
|
| Range separation parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.10000000E-001 |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |