MOLPRO

55 ORBITAL MERGING 376
MOVE command. Note, however, that the output vectors which have already been defined are
not skipped as for MOVE.
See also MOVE and EXTRA commands.
55.4 Defining extra symmetries (EXTRA)
EXTRA,exsym,orb1.sym1,orb2.sym2,orb3.sym3,ioff,fac,istart,iend
Works exactly as MOVE, but only input vectors with extra symmetry exsym are considered.
If orb1.sym1 and orb2.sym2 are zero, all input vectors are moved to the output set ordered
according to increasing extra symmetries.
Examples:
EXTRA,1,-4.1
will move the next 4 orbitals in symmetry 1 which have extra symmetry
1. Orbitals which have been moved before are skipped.
EXTRA,2,1.1 will move all orbitals of symmetry 1 which have extra symmetry 2.
Orbitals which have been moved before are skipped.
EXTRA
EXTRA,3,1.1,0.8
See also ADD and MOVE commands.
will move all orbitals (all symmetries) and order them according to
extra symmetries.
Will move all orbitals which have extra symmetry 3 in all symmetries.
Orbitals which have been moved before are skipped.
55.5 Defining offsets in the output set (OFFSET)
OFFSET,iof 1 ,iof 2 ,...,iof 8 ;
Sets offsets in the output vector for symmetries 1 to 8. In subsequent MOVE or ADD commands,
the input vectors are moved to the locations iof i +1 in the output vectors. The offset for individual
ADD or MOVE commands can be modified by the parameter ioff on these cards. This card should
immediately follow the orbital directive to which it applies. Generally, this card is only needed
if the dimensions of input and output vectors are not identical.
If the dimensions of the input orbital sets are smaller than the current basis dimension, the
offsets are determined automatically in the following way: each time an orbital set is read in,
the previous input orbital dimensions are added to the offsets. Hence, this works correctly if the
orbital sets are given in the correct order and if the individual dimensions add up to the current
total dimension. If this is not the case, the offsets should be specified on an OFFSET card which
must follow the orbital directive.
55.6 Projecting orbitals (PROJECT)
PROJECT,namin.file
This command will read vectors from record namin.file. These vectors must have the same dimension
as those of the current calculation. All orbitals defined so far by the ORBITAL, MOVE,
and ADD directives are projected out of the input set. The projected orbitals are then orthonormalized
and moved to the undefined output vectors. This should always yield a complete set of
vectors.