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Orbitals can be manipulated using the MERGE facility. For
instance, this allows the construction of
molecular orbitals from atomic orbitals,
to merge and orthogonalize different orbital sets, or to perform
rotations between individual orbitals.
Other orbital manipulations can be performed using the LOCALI program
(see section 18) or the MATROP program (section 65).
64 ORBITAL MERGING
The merge program is called using
All subcommands described in the following sections may be abbreviated by
three characters. namout.file specifies the output data set (see
also SAVE command). If namout.file is omitted and no SAVE
card is present, the new orbitals are not saved. All output orbitals
must be supplied via ORBITAL and ADD, MOVE, EXTRA, or PROJECT directives before they can be saved.