# 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.

### 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