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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.
Input: h2o_property.com Output: h2o_property.out
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:
program
Input: h2o_gexpec1.com Output: h2o_gexpec1.out
Other examples:
Input: h2o_gexpec2.com Output: h2o_gexpec2.out
Input: h2o_prop.com Output: h2o_prop.out
P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002