64.4 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
will move all orbitals (all symmetries) and order them according to extra symmetries.
EXTRA,3,1.1,0.8
Will move all orbitals which have extra symmetry 3 in all symmetries. Orbitals which have been moved before are skipped.

See also ADD and MOVE commands.


molpro@molpro.net 2018-10-21