38.1.6 Examples

The following example computes the dipole quadrupole moments of water and prints an orbital analysis. By default, the origin is at the centre of mass, and this is taken as origin for the quadrupole moments.


Alternatively, the dipole and quadrupole moments can be computed directly in the SCF and MCSCF programs, but in this case no orbital contributions are printed:


Other examples: h2o_gexpec2.com h2o_prop.com

molpro@molpro.net 2018-09-25