RotOrb
RotOrb automatically looks at the degenerate orbitals on the unit iuorb and determines the appropriate rotation of the degenerate orbitals so that they will correspond to the representation geterated in symgen. RotOrb assumes that all orbitals in a particular orbital group are contiguous in the list of orbitals.
The corrected orbitals are written to unit iUOrbSym
iugeom, iuang, iugrd, iuanrd, iuorb,
mofr, moto, iUOrbSym
iugeom
iuang
iugrd
iuanrd
iuorb
mofr
moto
iUOrbSym
If both mofr
and
moto
are less than or equal to zero then all orbitals on
iuorb
are rotated.
If iuorb
is greater than zero, the program assumes that the
symmetry labels on iuorb
are correct. Otherwise if
iuorb
is less than zero then the program analyzes the
symmetry