28.3.2 Defining the density matrix (DENSITY)

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28.3.2 Defining the density matrix (`DENSITY`)

DENSITY,record.file[,specifications]

Take density matrix to be analysed from record record on file file. Density matrices for specific states can be selected using specifications, as explained in section 2.16. Note that the density matrices are stored in the same record as the orbitals.

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