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eeq_charges

Compute atomic charges using the electronegativity equilisation (EEQ) model.

These charges are structure dependent.

An EEQ calculation can be run using the following example:

eeq_charges(
  structure(molecule=water)
  charge=0
)
This command can appear in the global context.

Subcommands

Options

charge

Total molecular charge. No constraint is imposed, but clearly the value has to be such that for a given molecule the number of electrons is nonnegative. Note that non-integer values are possible as well.

  • The type is real
  • The default is 0
name

Specify the name of a set of results.

This option is deprecated.

  • The type is string
  • There is no default value.
print_level

Print level.

  • The type is int
  • There is no default value.
  • The value must be one of:
    • -2 - No output
    • -1 - Minimum output
    • 0 - Output that doesn't scale with system size
    • 1 - Output that scales linearly with system size
    • 2 - (Debugging) output that scales quadratically with system size
    • 3 - (Debugging) output that scales cubically with system size