Section Irreducible matrix elements

Information in a response calculation

irreducible dipole elements

The dipole matrix elements between occupied and virtual MOs, as in the section Multipole matrix elements. Here, however, the matrix elements are ordered by symmetry representations and 'symmetry zeros' are omitted. The stored arrays, however, have the same size as in the previous section. See the implementation for details about the storage of this data. (Directory $ADFHOME/adf/response/)

irreducible quadrupole elements

Similar as for the dipole elements

irreducible octupole elements

Similar as for the dipole elements

irreducible hexadecapole elements

Similar as for the dipole elements