tests/h2o_core_hole/h2o_core_hole_repop.nw

echo
start h2o_core_hole_repop

memory 1000 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

# read in core-hole optimized vectors
# repopulate occupancy and orthonormalize virtuals with filled

dft
 xc beckehandh
 vectors input core-hole.movecs output repop.movecs
 noscf
end
task dft