38.5 Finite field calculations

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

molpro@molpro.net 2018-09-19