| Back to the main page of this manual | Input reference of CP2K version 2022.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_MGGA_X_MN15&HYB_MGGA_X_MN15 {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:
4.40000000E-001 |
_CC000 {Real} |
|
| CC000 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.38522350E-002 |
_CC001 {Real} |
|
| CC001 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-8.39976156E-001 |
_CC002 {Real} |
|
| CC002 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.08266012E+000 |
_CC003 {Real} |
|
| CC003 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.02881285E+000 |
_CC004 {Real} |
|
| CC004 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-8.11697255E-001 |
_CC005 {Real} |
|
| CC005 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-6.34043870E-002 |
_CC010 {Real} |
|
| CC010 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.54805518E+000 |
_CC011 {Real} |
|
| CC011 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.03157891E+000 |
_CC012 {Real} |
|
| CC012 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.17021590E-001 |
_CC013 {Real} |
|
| CC013 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.98186821E+000 |
_CC014 {Real} |
|
| CC014 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.49503735E-001 |
_CC020 {Real} |
|
| CC020 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.31825661E-001 |
_CC021 {Real} |
|
| CC021 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.26196141E+000 |
_CC022 {Real} |
|
| CC022 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.66592081E+000 |
_CC023 {Real} |
|
| CC023 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.48330494E+000 |
_CC030 {Real} |
|
| CC030 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.54424572E+000 |
_CC031 {Real} |
|
| CC031 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.38472003E+000 |
_CC032 {Real} |
|
| CC032 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.90256989E+000 |
_CC100 {Real} |
|
| CC100 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.65739945E+000 |
_CC101 {Real} |
|
| CC101 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.98526709E+000 |
_CC102 {Real} |
|
| CC102 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.89391326E+000 |
_CC103 {Real} |
|
| CC103 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.48981399E+000 |
_CC104 {Real} |
|
| CC104 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.45472469E+000 |
_CC110 {Real} |
|
| CC110 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.05432407E+000 |
_CC111 {Real} |
|
| CC111 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.35273334E+000 |
_CC112 {Real} |
|
| CC112 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.29910413E+000 |
_CC113 {Real} |
|
| CC113 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.20316822E+000 |
_CC120 {Real} |
|
| CC120 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.21595877E-001 |
_CC121 {Real} |
|
| CC121 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.04834824E+000 |
_CC122 {Real} |
|
| CC122 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.19120366E+001 |
_CC200 {Real} |
|
| CC200 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.85233583E+000 |
_CC201 {Real} |
|
| CC201 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.47227350E+000 |
_CC202 {Real} |
|
| CC202 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.56459149E+000 |
_CC203 {Real} |
|
| CC203 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.29578769E+000 |
_CC210 {Real} |
|
| CC210 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.66648299E+000 |
_CC211 {Real} |
|
| CC211 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.08707464E+001 |
_CC212 {Real} |
|
| CC212 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
9.69669139E+000 |
_CC300 {Real} |
|
| CC300 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.30701064E-001 |
_CC301 {Real} |
|
| CC301 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.05825216E-001 |
_CC302 {Real} |
|
| CC302 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.56235453E+000 |
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