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CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_GGA_XC_B3LYP_MCM1&HYB_GGA_XC_B3LYP_MCM1 {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 |
_P1 {Real} |
|
| Scale factor for pure exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_P2 {Real} |
|
| Fraction of exact exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.98600000E-001 |
_P3 {Real} |
|
| Fraction of non-local exchange correction | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.70900000E-001 |
_P4 {Real} |
|
| Fraction of local exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.02900000E-001 |
_P5 {Real} |
|
| Fraction of non-local correlation correction | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.13830000E+000 |
_P6 {Real} |
|
| Fraction of local correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
9.60400000E-001 |
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