Next: 19.7.4 Selecting a density Up: 19.7 Ordering of localized Previous: 19.7.2 Defining reference orbitals

19.7.3 Selecting the fock matrix (FOCK)

FOCK,record.file

This specifies a record holding a Fock operator to be used for ordering the orbitals. Note that only SCF dump records hold fock operators. Default is the Fock operator from the energy calculation which produced the input orbitals.



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