CP2K_INPUT / FORCE_EVAL / DFT / KG_METHOD / XC / XC_FUNCTIONAL / HYB_MGGA_X_MN12_SX

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Input reference of CP2K version 2023.1 (Development Version)

Section HYB_MGGA_X_MN12_SX

Minnesota MN12-SX hybrid exchange functional [Edit on GitHub]

Section path: CP2K_INPUT / FORCE_EVAL / DFT / KG_METHOD / XC / XC_FUNCTIONAL / HYB_MGGA_X_MN12_SX

This section cannot be repeated.

Subsections
- none

Keywords
- SECTION_PARAMETERS
- SCALE
- _AX
- _CC000
- _CC001
- _CC002
- _CC003
- _CC004
- _CC005
- _CC010
- _CC011
- _CC012
- _CC013
- _CC014
- _CC020
- _CC021
- _CC022
- _CC023
- _CC030
- _CC031
- _CC032
- _CC100
- _CC101
- _CC102
- _CC103
- _CC104
- _CC110
- _CC111
- _CC112
- _CC113
- _CC120
- _CC121
- _CC122
- _CC200
- _CC201
- _CC202
- _CC203
- _CC210
- _CC211
- _CC212
- _CC300
- _CC301
- _CC302
- _OMEGA
- _SX

Keyword descriptions

SECTION_PARAMETERS
	`&HYB_MGGA_X_MN12_SX` `{Logical}`
	Activates the functional. [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one logical.
	The lone keyword behaves as a switch to `.TRUE.`
	Default value: `.FALSE.`

SCALE
	`SCALE` `{Real}`
	Scales this functional [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.00000000E+000`

_AX
	`_AX` `{Real}`
	exact exchange [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `0.00000000E+000`

_CC000
	`_CC000` `{Real}`
	CC000 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `5.22655600E-001`

_CC001
	`_CC001` `{Real}`
	CC001 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-2.68120800E-001`

_CC002
	`_CC002` `{Real}`
	CC002 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-4.67070500E+000`

_CC003
	`_CC003` `{Real}`
	CC003 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `3.06732000E+000`

_CC004
	`_CC004` `{Real}`
	CC004 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `4.09537000E+000`

_CC005
	`_CC005` `{Real}`
	CC005 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `2.65302300E+000`

_CC010
	`_CC010` `{Real}`
	CC010 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `5.16596900E-001`

_CC011
	`_CC011` `{Real}`
	CC011 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-2.03544200E+001`

_CC012
	`_CC012` `{Real}`
	CC012 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-9.94647200E+000`

_CC013
	`_CC013` `{Real}`
	CC013 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `2.93863700E+000`

_CC014
	`_CC014` `{Real}`
	CC014 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.13110000E+001`

_CC020
	`_CC020` `{Real}`
	CC020 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `4.75245200E+000`

_CC021
	`_CC021` `{Real}`
	CC021 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-3.06133100E+000`

_CC022
	`_CC022` `{Real}`
	CC022 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-2.52317300E+001`

_CC023
	`_CC023` `{Real}`
	CC023 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.71090300E+001`

_CC030
	`_CC030` `{Real}`
	CC030 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-2.35748000E+001`

_CC031
	`_CC031` `{Real}`
	CC031 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-2.72775400E+001`

_CC032
	`_CC032` `{Real}`
	CC032 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.60329100E+001`

_CC100
	`_CC100` `{Real}`
	CC100 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.84250300E+000`

_CC101
	`_CC101` `{Real}`
	CC101 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.92712000E+000`

_CC102
	`_CC102` `{Real}`
	CC102 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.10798700E+001`

_CC103
	`_CC103` `{Real}`
	CC103 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-1.18208700E+001`

_CC104
	`_CC104` `{Real}`
	CC104 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-1.11776800E+001`

_CC110
	`_CC110` `{Real}`
	CC110 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-5.82100000E+000`

_CC111
	`_CC111` `{Real}`
	CC111 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `2.26654500E+001`

_CC112
	`_CC112` `{Real}`
	CC112 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `8.24670800E+000`

_CC113
	`_CC113` `{Real}`
	CC113 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-4.77836400E+000`

_CC120
	`_CC120` `{Real}`
	CC120 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `5.32912200E-001`

_CC121
	`_CC121` `{Real}`
	CC121 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-6.66675500E+000`

_CC122
	`_CC122` `{Real}`
	CC122 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.67142900E+000`

_CC200
	`_CC200` `{Real}`
	CC200 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-3.31140900E+000`

_CC201
	`_CC201` `{Real}`
	CC201 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `3.41591300E-001`

_CC202
	`_CC202` `{Real}`
	CC202 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-6.41307600E+000`

_CC203
	`_CC203` `{Real}`
	CC203 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.03858400E+001`

_CC210
	`_CC210` `{Real}`
	CC210 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `9.02627700E+000`

_CC211
	`_CC211` `{Real}`
	CC211 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.92968900E+001`

_CC212
	`_CC212` `{Real}`
	CC212 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `2.66923200E+001`

_CC300
	`_CC300` `{Real}`
	CC300 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.51727800E+000`

_CC301
	`_CC301` `{Real}`
	CC301 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `-3.44250300E+000`

_CC302
	`_CC302` `{Real}`
	CC302 [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.10016100E+000`

_OMEGA
	`_OMEGA` `{Real}`
	range separation [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `1.10000000E-001`

_SX
	`_SX` `{Real}`
	short-range exchange [Edit on GitHub]
	This keyword cannot be repeated and it expects precisely one real.
	Default value: `2.50000000E-001`

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(Last update: 17.3.2023)