Next: 28.4.1 Dipole fields (DIP)
Up: 28 PROPERTIES AND EXPECTATION
Previous: 28.3.4 Example
Dipole moments, quadrupole moments etc. and the corresponding polarizabilities
can be obtained as energy derivatives by the finite difference approximation.
This is most easily done with the DIP, QUAD, or FIELD commands.
An error will result if the added perturbation is not
totally symmetric (symmetry 1). Note that the orbitals must be
recomputed before performing a correlation calculation.
Subsections
P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002