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]


Keyword descriptions


Usage: ATOM_COEF 1.0 -1.0

Mentions:RESP Charges

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

Mentions:RESP Charges

Defines the list of atoms involved in this constraint [Edit on GitHub]

EQUAL_CHARGES: logical = F

Lone keyword: T


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]

TARGET: real = 0.00000000E+000

Usage: TARGET 0.0

Mentions:RESP Charges

the target value for the constraint [Edit on GitHub]