| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_MGGA_XC_WB97M_V&HYB_MGGA_XC_WB97M_V {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:
-8.50000000E-001 |
_COS00 {Real} |
|
| u^00 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_COS10 {Real} |
|
| u^10 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.35800000E+000 |
_COS20 {Real} |
|
| u^20 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.92400000E+000 |
_COS21 {Real} |
|
| u^21 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-8.81200000E+000 |
_COS60 {Real} |
|
| u^60 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.39000000E+000 |
_COS61 {Real} |
|
| u^61 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
9.14200000E+000 |
_CSS00 {Real} |
|
| u^00 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.43000000E-001 |
_CSS04 {Real} |
|
| u^04 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.43700000E+000 |
_CSS10 {Real} |
|
| u^10 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-4.53500000E+000 |
_CSS20 {Real} |
|
| u^20 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.39000000E+000 |
_CSS43 {Real} |
|
| u^43 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.27800000E+000 |
_CX00 {Real} |
|
| u^00 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.50000000E-001 |
_CX01 {Real} |
|
| u^01 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00700000E+000 |
_CX10 {Real} |
|
| u^10 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.59000000E-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) |