Keyword DIPOLE

This keyword activates the calculation of molecular electrostatic moments.
Options: None
Description:
The DIPOLE keyword specifies calculation of the electrostatic dipole, quadrupole, and octupole moments. If higher moments are required, the parameter MAXMOM in the parameter.h file must be reset. The electrostatic moments are calculated from the orbital density (not the AUXIS density; see Section 1.4) independent of whether the energy calculation was specified as AUXIS or BASIS. If the electrostatic moments are to be calculated in the STANDARD ORIENTATION (see Section 4.1.6 for the definition), a single-point calculation with the symmetry keyword activated (SYMMETRY ON) must be performed. Depending on the unit selection in the GEOMETRY keyword (4.1.1), the electrostatic moments are calculated either in esu (for ANGSTROM) or atomic units (for BOHR). Traceless moments are given in the last column of the moment output.