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34 ORBITAL MERGING
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 inividual orbitals.
Other orbital manipulations can be performed using the LOCALI program
(see section 14) or the MATROP program (section 31).
The merge program is called using
MERGE[,namout.file]
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.
Subsections
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000