% 
% Compute the transition density matrix between the 
% ^2\Sigma_u and ^2\Sigma_g states of He2+
% 
% FCI/cc-pVDZ
%

psi: (
  check = false
  jobtype = sp 
)

default: (
  label = "He2+"
  memory = (50.0 MB)
  wfn = detci
  subgroup = c2v
  unique_axis = z
  opentype = highspin
  reference = rohf
  multp = 2
  charge = 1
  puream = true
  docc = (1 0 0 0)
  socc = (1 0 0 0)
)

input: (
  basis = "cc-pVDZ"
  units = angstrom
  geometry = (
    (He        .000000         .000000        .000000)
    (He        .000000         .000000       3.000000)
  )
)

scf: (
  convergence = 7
  maxiter = 100
)

detci: (
  fci = true
  ex_lvl = 3
  num_roots = 2
  transition_density = true
)

