20.3.15 Saving the density matrix

DM,record.ifil,[idip];

The first order density matrices for all computed states are stored in record record on file ifil. If idip is not zero, the dipole moments are printed starting at iteration idip. See also NATORB. In case of transition moment calculation, the transition densities are also stored, provided both states involved have the same symmetry.


molpro@molpro.net 2018-12-10