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CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
MGGA_XC_B97M_V&MGGA_XC_B97M_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 |
_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 |
_COS01 {Real} |
|
| u^01 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.57300000E+000 |
_COS03 {Real} |
|
| u^03 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-6.29800000E+000 |
_COS10 {Real} |
|
| u^10 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.53500000E+000 |
_COS32 {Real} |
|
| u^32 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-6.42700000E+000 |
_CSS00 {Real} |
|
| u^00 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CSS02 {Real} |
|
| u^02 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.85500000E+000 |
_CSS10 {Real} |
|
| u^10 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.66800000E+000 |
_CSS32 {Real} |
|
| u^32 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.04970000E+001 |
_CSS42 {Real} |
|
| u^42 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.03640000E+001 |
_CX00 {Real} |
|
| u^00 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CX01 {Real} |
|
| u^01 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.30800000E+000 |
_CX02 {Real} |
|
| u^02 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.90100000E+000 |
_CX10 {Real} |
|
| u^10 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.16000000E-001 |
_CX11 {Real} |
|
| u^01 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.07000000E+000 |
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