Name
DIPOLE — Constrain the ESP dipole moment as predicted by AMPAC’s
Coulson analysis.
Description
Normally the only constraint imposed on the least squares fitted charges is that their
sum be equal to the total charge of the molecule(s) on which that calculation is being
performed. DIPOLE will constrain the ESP charges to values that will produce the same dipole
moment as predicted by AMPAC’s Coulson analysis. To fit the ESP
charges to a user specified dipole moment instead, use
DIPX=n.n,
DIPY=n.n,
and DIPZ=n.n.
The DIPOLE option is only available for systems with a total charge of zero due to the ambiguity
in definition for the dipole moment of a charged system.
