19.7.3 Saving the density matrix


If the DM directive is given, the first order density matrix in AO basis is written to the dump record specified on the ORBITAL card (default 2140.2). If no ORBITAL card is present, but a record is specified on a NATORB, CANORB, or LOCORB card, the densities are saved to the first record occurring in the input. In a state-averaged calculation the SA-density, as well the individual state densities, are saved. See section 4.11 for information about how to recover any of these densities for use in later programs.

If spindens is a number greater than zero, the spin density matrices are also saved. Note that a maximum of 50 density matrices can be saved in one dump record.

If no DM directive is given), the first order density matrix is saved in single-state calculations, and only the stage-averaged density matrix in state-averaged calculations.

molpro@molpro.net 2018-11-14