23.3 Saving the density matrix


The first-order density matrix in AO basis is stored in record record on file ifil. Two types of density matrices are stored in the same record: the one without orbital relaxation contribution is stored as set 1, meanwhile with the orbital relaxation contribution, it is stored as set 2. If the NORELAX directive is given on the EXPEC card prior to the DM card, only the orbital unrelaxed density matrix is computed and stored. See also NATORB in section 23.4.

molpro@molpro.net 2019-06-16