38.1.3 Orbital analysis (ORBITAL)

ORBITAL[,record.file] [,specifications]

If this card is present, the orbitals are read from record record.file and an orbital analysis of the expectation values is printed (the density matrix must also be provided!). If record.file is omitted, the last dump record is used. This is only meaningful for diagonal density matrices (SCF or natural orbitals). Natural orbitals for specific states can be selected using specifications, as explained in section 4.11.



molpro@molpro.net 2018-09-24