Charges from Jaguar Electrostatic Potential Fitting

Jaguar can fit a set of point charges to best reproduce the molecular electrostatic potential (ESP) as represented on a grid [106, 107]. These monopoles can be located either at the atomic centers1 Keyword icfit = 1 in the gen section. or at the atomic centers and the bond midpoints2 Keyword icfit = 2 in the gen section.. The atomic charges are written to the output Maestro (.mae) structure file and are available in Maestro as the partial charge. These charges can then be used in other applications, such as MacroModel or QikProp.

You can also print out the values of the electrostatic potential at grid points whose locations you specify—see Properties Keywords in the Jaguar Input File. By default, the values at the nuclei are added as atom properties to the output Maestro file, and printed in the output. Values at ECP centers should be disregarded, as they do not include contributions from the core electrons (or the corresponding “core” part of the nuclear potential). The values of the electrostatic potential at the nuclei can be correlated with various molecular properties [267,268].