KG_METHOD

References: Iannuzzi2006, Brelaz1979, Andermatt2016

Specifies the parameters for a Kim-Gordon-like partitioning into molecular subunits [Edit on GitHub]

Subsections

• LRIGPW
• PRINT
• XC

Keywords

• COLORING_METHOD

• INTEGRATION_GRID

• TNADD_METHOD

Keyword descriptions

COLORING_METHOD

Type: enum
Default: DSATUR
Usage: COLORING_METHOD GREEDY

Description: Which algorithm to use for coloring.

Valid values:

• DSATUR Maximum degree of saturation, relatively accurate

• GREEDY Greedy, fast coloring, less accurate

Mentions: ⭐Kim-Gordon

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INTEGRATION_GRID

Type: string
Default: MEDIUM
Usage: INTEGRATION_GRID MEDIUM

Description: Grid [small,medium,large,huge]to be used for the TNADD integration.

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TNADD_METHOD

Type: enum
Default: EMBEDDING
Usage: TNADD_METHOD ATOMIC

Description: Algorithm to use for the calculation of the nonadditive kinetic energy.

Valid values:

• EMBEDDING Use full embedding potential (see Iannuzzi et al)

• RI_EMBEDDING Use full embedding potential with RI density fitting

• ATOMIC Use sum of atomic model potentials

• NONE Do not use kinetic energy embedding

Mentions: ⭐Kim-Gordon

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