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CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_GGA_XC_WB97X&HYB_GGA_XC_WB97X {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 |
_ALPHA {Real} |
|
| fraction of HF exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_BETA {Real} |
|
| fraction of short-range exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-8.42294000E-001 |
_COS0 {Real} |
|
| u^0 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_COS1 {Real} |
|
| u^1 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.37031000E+000 |
_COS2 {Real} |
|
| u^2 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.13995000E+001 |
_COS3 {Real} |
|
| u^3 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.58405000E+000 |
_COS4 {Real} |
|
| u^4 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.78132000E+000 |
_CSS0 {Real} |
|
| u^0 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CSS1 {Real} |
|
| u^1 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-4.33879000E+000 |
_CSS2 {Real} |
|
| u^2 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.82308000E+001 |
_CSS3 {Real} |
|
| u^3 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.17430000E+001 |
_CSS4 {Real} |
|
| u^4 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.72901000E+001 |
_CX0 {Real} |
|
| u^0 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.42294000E-001 |
_CX1 {Real} |
|
| u^1 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.26479000E-001 |
_CX2 {Real} |
|
| u^2 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.04760000E+000 |
_CX3 {Real} |
|
| u^3 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.70635000E+000 |
_CX4 {Real} |
|
| u^4 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.32794000E+001 |
_OMEGA {Real} |
|
| range-separation constant | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.00000000E-001 |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |