Section can be repeated.
specifies a linear constraint on the fitted charges.This can be used to give equal values to equivalent atoms.sum over atom_list c_i * q_i = t [Edit on GitHub]
- ATOM_COEF: real
Usage: ATOM_COEF 1.0 -1.0
Defines the coefficient of the atom in this linear constraint [Edit on GitHub]
- ATOM_LIST: integer
Keyword can be repeated.
Usage: ATOM_LIST 3 4
Defines the list of atoms involved in this constraint [Edit on GitHub]
- EQUAL_CHARGES: logical = F
All atoms in ATOM_LIST are constrained to have the same charges. When using this keyword, TARGET and ATOM_COEF do not need to be set and will be ignored. Instead of using this keyword, the constraint section could be repeated. [Edit on GitHub]