Multipole Moments from Jaguar Calculations

dipole moment, quadrupole moment, octupole moment, hexadecapole moment

Jaguar can compute multipole moments through hexadecapole for HF or DFT wave functions, and can compute dipole moments for LMP2 wave functions. Moments are computed with respect to the center of mass of the molecule. Note that LMP2 dipole moments can be computationally expensive, since computing them accurately requires coupled perturbed Hartree-Fock calculations.

By default, all moments are calculated. You can restrict the order of the moments with the keyword ldips in the gen section. If you select one of the higher-order moments, all moments of lower order are also calculated. If atomic charges are computed either by fitting of the electrostatic potential [106, 107] or by Mulliken population analysis [109], the multipole moments are also calculated from these point charges for comparison.

The dipole moment and its cartesian components are written to the output structure file (.mae) and incorporated as properties in the Project Table. It can be displayed in the Workspace from the Workspace Configuration Toolbox, by clicking the Dipole Moment button. The dipole moment is displayed as an arrow, with the base of the arrow at the coordinate origin.