| Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_GGA_XC_B97_3&HYB_GGA_XC_B97_3 {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 |
_COS0 {Real} |
|
| u^0 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.13383000E+000 |
_COS1 {Real} |
|
| u^1 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.81196700E+000 |
_COS2 {Real} |
|
| u^2 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.43130200E+000 |
_COS3 {Real} |
|
| u^3 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.96934200E+000 |
_COS4 {Real} |
|
| u^4 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.17442300E+001 |
_CSS0 {Real} |
|
| u^0 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.62364900E-001 |
_CSS1 {Real} |
|
| u^1 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.32298000E+000 |
_CSS2 {Real} |
|
| u^2 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.35919100E+000 |
_CSS3 {Real} |
|
| u^3 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.46400200E+000 |
_CSS4 {Real} |
|
| u^4 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.82708200E+000 |
_CX0 {Real} |
|
| u^0 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.33464800E-001 |
_CX1 {Real} |
|
| u^1 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.92527000E-001 |
_CX2 {Real} |
|
| u^2 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.33878900E+000 |
_CX3 {Real} |
|
| u^3 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.05115800E+001 |
_CX4 {Real} |
|
| u^4 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.06090700E+001 |
_CXX {Real} |
|
| coefficient for exact exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.69288000E-001 |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |