| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_MGGA_X_MN12_SX&HYB_MGGA_X_MN12_SX {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 |
_AX {Real} |
|
| exact exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_CC000 {Real} |
|
| CC000 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.22655600E-001 |
_CC001 {Real} |
|
| CC001 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.68120800E-001 |
_CC002 {Real} |
|
| CC002 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-4.67070500E+000 |
_CC003 {Real} |
|
| CC003 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.06732000E+000 |
_CC004 {Real} |
|
| CC004 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.09537000E+000 |
_CC005 {Real} |
|
| CC005 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.65302300E+000 |
_CC010 {Real} |
|
| CC010 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.16596900E-001 |
_CC011 {Real} |
|
| CC011 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.03544200E+001 |
_CC012 {Real} |
|
| CC012 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-9.94647200E+000 |
_CC013 {Real} |
|
| CC013 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.93863700E+000 |
_CC014 {Real} |
|
| CC014 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.13110000E+001 |
_CC020 {Real} |
|
| CC020 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.75245200E+000 |
_CC021 {Real} |
|
| CC021 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.06133100E+000 |
_CC022 {Real} |
|
| CC022 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.52317300E+001 |
_CC023 {Real} |
|
| CC023 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.71090300E+001 |
_CC030 {Real} |
|
| CC030 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.35748000E+001 |
_CC031 {Real} |
|
| CC031 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.72775400E+001 |
_CC032 {Real} |
|
| CC032 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.60329100E+001 |
_CC100 {Real} |
|
| CC100 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.84250300E+000 |
_CC101 {Real} |
|
| CC101 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.92712000E+000 |
_CC102 {Real} |
|
| CC102 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.10798700E+001 |
_CC103 {Real} |
|
| CC103 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.18208700E+001 |
_CC104 {Real} |
|
| CC104 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.11776800E+001 |
_CC110 {Real} |
|
| CC110 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.82100000E+000 |
_CC111 {Real} |
|
| CC111 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.26654500E+001 |
_CC112 {Real} |
|
| CC112 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.24670800E+000 |
_CC113 {Real} |
|
| CC113 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-4.77836400E+000 |
_CC120 {Real} |
|
| CC120 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.32912200E-001 |
_CC121 {Real} |
|
| CC121 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-6.66675500E+000 |
_CC122 {Real} |
|
| CC122 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.67142900E+000 |
_CC200 {Real} |
|
| CC200 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.31140900E+000 |
_CC201 {Real} |
|
| CC201 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.41591300E-001 |
_CC202 {Real} |
|
| CC202 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-6.41307600E+000 |
_CC203 {Real} |
|
| CC203 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.03858400E+001 |
_CC210 {Real} |
|
| CC210 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
9.02627700E+000 |
_CC211 {Real} |
|
| CC211 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.92968900E+001 |
_CC212 {Real} |
|
| CC212 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.66923200E+001 |
_CC300 {Real} |
|
| CC300 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.51727800E+000 |
_CC301 {Real} |
|
| CC301 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.44250300E+000 |
_CC302 {Real} |
|
| CC302 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.10016100E+000 |
_OMEGA {Real} |
|
| range separation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.10000000E-001 |
_SX {Real} |
|
| short-range exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.50000000E-001 |
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