| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
XC /
XC_FUNCTIONAL /
HYB_MGGA_XC_GAS22&HYB_MGGA_XC_GAS22 {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:
8.05124374E-001 |
_COS10 {Real} |
|
| u^20 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.98909431E+000 |
_COS20 {Real} |
|
| u^60 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.54815901E+000 |
_COS21 {Real} |
|
| u^62/3 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00093962E+000 |
_COS60 {Real} |
|
| u^22/3 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.76098915E+000 |
_CSS00 {Real} |
|
| u^01 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CSS04 {Real} |
|
| u^10 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-4.10753796E+000 |
_CSS10 {Real} |
|
| u^20 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.24218990E+000 |
_CSS20 {Real} |
|
| u^06 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.76643208E+000 |
_CSS43 {Real} |
|
| u^46 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.53806896E+000 |
_CX00 {Real} |
|
| u^00 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.62139736E-001 |
_CX01 {Real} |
|
| u^01 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
9.36993692E-001 |
_CX10 {Real} |
|
| u^10 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.17533683E-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: 22.7.2023) |