KG_METHOD

References: Iannuzzi2006, Brelaz1979, Andermatt2016

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

Subsections

Keywords

Keyword descriptions

COLORING_METHOD: enum = DSATUR

Usage: COLORING_METHOD GREEDY

Valid values:

  • DSATUR Maximum degree of saturation, relatively accurate

  • GREEDY Greedy, fast coloring, less accurate

Mentions: ⭐Kim-Gordon

Which algorithm to use for coloring. [Edit on GitHub]

INTEGRATION_GRID: string = MEDIUM

Usage: INTEGRATION_GRID MEDIUM

Grid [small,medium,large,huge]to be used for the TNADD integration. [Edit on GitHub]

TNADD_METHOD: enum = EMBEDDING

Usage: TNADD_METHOD ATOMIC

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

Algorithm to use for the calculation of the nonadditive kinetic energy. [Edit on GitHub]