Parameters: Defaults

Parameters: Defaults#

Default global parameters of the charge models.

For the EEQ model, the following defaults are set: - real-space cutoffs for the coordination number

  • maximum coordination number

  • steepness of CN counting function

tad_multicharge.param.defaults.EEQ_CN_CUTOFF = 25.0#

Coordination number cutoff within EEQ (25.0).

tad_multicharge.param.defaults.EEQ_CN_MAX = 8.0#

Maximum coordination number (8.0).

tad_multicharge.param.defaults.EEQ_KCN = 7.5#

Steepness of counting function in EEQ model (7.5).