24.6.3 Saving the density matrix

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24.6.3 Saving the density matrix

DM,record.ifil];

The effective first order density matrix is computed an stored in record record on file ifil. This currently works for closed-shell MP2 and QCISD. See also NATORB.

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002