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Next: 38.1.3 Orbital analysis (ORBITAL) Up: 38.1 The property program Previous: 38.1.1 Calling the property   Contents   Index   PDF

38.1.2 Expectation values (DENSITY)

DENSITY[,record.file][,specifications]

If this card is present, the density matrix will be read from record record.file and property expectation values will be calculated. If the specification record.file is omitted, the last dump record is used. Density matrices for specific states can be selected using specifications, as explained in section 4.11. Note that the density matrices are stored in the same record as the orbitals.



molpro@molpro.net 2017-12-12