18.7.5 Selecting a density matrix (DENSITY)

DENSITY,record.file,specifications

This specifies a record holding a density matrix for construction of a fock operator used for ordering the orbitals. This can be used if no fock operator is available, and has only an effect for MCSCF localizations. By default, the (state averaged) MCSCF density is used. A state specific density matrix can be selected using specifications as described in section 4.11.



molpro@molpro.net 2018-12-10