CONSTRAINT

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]

Keywords

ATOM_COEF
ATOM_LIST
EQUAL_CHARGES
TARGET

Keyword descriptions

ATOM_COEF

Type: real[ ]
Usage: ATOM_COEF 1.0 -1.0

Description: Defines the coefficient of the atom in this linear constraint

Mentions: ⭐RESP Charges

[Edit on GitHub]

ATOM_LIST

Type: integer[ ]
Repeatable: yes
Usage: ATOM_LIST 3 4

Description: Defines the list of atoms involved in this constraint

Mentions: ⭐RESP Charges

[Edit on GitHub]

EQUAL_CHARGES

Type: logical
Default: F
Lone keyword: T
Usage: EQUAL_CHARGES

Description: 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

Type: real
Default: 0.00000000E+000
Usage: TARGET 0.0

Description: the target value for the constraint

Mentions: ⭐RESP Charges

[Edit on GitHub]