#! BH-H2+ FCI/cc-pVDZ Transition Dipole Moment

memory 250 mb



molecule bh_h2p {
1 2
B     0.10369114     0.00000000     0.00000000
H    -1.13269886     0.00000000     0.00000000
H     3.00000000     0.37149000     0.00000000
H     3.00000000    -0.37149000     0.00000000
}

set {
  reference rohf
  basis cc-pVDZ 
  docc [3,0,0,0]
  socc [1,0,0,0]
  freeze_core true
  dipmom true
  num_roots 2
}

set scf d_convergence 10
set detci e_convergence 8

thisenergy = energy('fci')

