$ELMOM group (not required) This group controls electrostatic moments calculation. The symmetry properties of multipoles are discussed in A.Gelessus, W.Thiel, W.Weber J.Chem.Ed. 72, 505-508(1995) The quadrupole and octopole tensors on the printout are formed according to the definition of Buckingham. Caution: only the first nonvanishing term in the multipole charge expansion is independent of the coordinate origin chosen, which is normally the center of mass. IEMOM = 0 - skip this property 1 - calculate monopole and dipole (default) 2 - also calculate quadrupole moments 3 - also calculate octopole moments WHERE = COMASS - center of mass (default) NUCLEI - at each nucleus POINTS - at points given in $POINTS. OUTPUT = PUNCH, PAPER, or BOTH (default) * * the following are for atomic multipole moments * * The Cartesian atomic multipole moments printed are a generalization of Mulliken charges, generated by distributing density factors according to the atomic orbitals used. Only the first point is used as an expansion center, so generally only WHERE=COMASS or providing a single point make sense. For details refer to W.A.Sokalski, R.A.Poirier Chem.Phys.Lett. 98, 86-92(1983) K.M.Langner, P.Kedzierski, W.A.Sokalski, J.Leszczynski J.Phys.Chem.B 110, 9720-9727(2006) IAMM = 0 - skip generation of Atomic Multipole Moments n - generate atomic moments up to rank n The default is n=0, note that n may not exceed 12. CUM = Flag to accumulate the atomic moments to their local atom coordinates, if IAMM was selected. When .FALSE., the resulting moments are additive and sum up to corresponding molecular moments, printed by selecting IEMOM. Setting this flag to .TRUE. recombines the atomic moments to their local coordinates system, making them invariant of the reference frame. Default=.FALSE. IEMINT = 0 - skip printing of integrals (default) 1 - print dipole integrals 2 - also print quadrupole integrals 3 - also print octopole integrals -2 - print quadrupole integrals only -3 - print octopole integrals only ========================================================== ==========================================================

generated on 7/7/2017