#! Sample UHF/cc-pVDZ H2O computation on a doublet cation, using 
#! RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess

memory 250 mb

molecule h2o {
  O 
  H 1 0.96
  H 1 0.96 2 104.5
}

# keep the MO orbitals file around even after the clean() function below
psi4_io.set_specific_retention(PSIF_SCF_MOS,True)
set scf d_convergence 6

set basis cc-pVDZ
energy('scf')


clean()

h2o.set_multiplicity(2)
h2o.set_molecular_charge(1)
set scf reference uhf
set scf guess read
energy('scf')

