| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_GGA_XC_B97_1P&HYB_GGA_XC_B97_1P {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:
9.25300000E-001 |
_COS1 {Real} |
|
| u^1 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.02700000E+000 |
_COS2 {Real} |
|
| u^2 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.34310000E+000 |
_COS3 {Real} |
|
| u^3 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_COS4 {Real} |
|
| u^4 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_CSS0 {Real} |
|
| u^0 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.22800000E-001 |
_CSS1 {Real} |
|
| u^1 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.36780000E+000 |
_CSS2 {Real} |
|
| u^2 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.50680000E+000 |
_CSS3 {Real} |
|
| u^3 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_CSS4 {Real} |
|
| u^4 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_CX0 {Real} |
|
| u^0 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.77300000E-001 |
_CX1 {Real} |
|
| u^1 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.14900000E-001 |
_CX2 {Real} |
|
| u^2 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.52040000E+000 |
_CX3 {Real} |
|
| u^3 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_CX4 {Real} |
|
| u^4 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_CXX {Real} |
|
| coefficient for exact exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.50000000E-001 |
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