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16.3 Saving the final orbitals

ORBITAL,record.file
SAVE,record.file

The optimized orbitals, and the corresponding density matrix, fock matrix, and orbital energies are saved on record.file. SAVE is an alias for ORBITAL. If this card is not present, the defaults for record are:

RHF
2100
UHF
2200 (holds both $\alpha$ and $\beta$-spin orbitals and related quantities)

These numbers are incremented by one for each subsequent calculation of the same type in the same input. Note that this holds for the sequence number in the input, independently in which order they are executed (see section 4.3).

The default for file is 2.



molpro@molpro.net 2017-12-11