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

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

set scf d_convergence 6

set basis cc-pVDZ
energy('scf')

compare_values(-76.02663273485877, get_variable('SCF TOTAL ENERGY'), 6, 'SCF energy')  #TEST

clean()

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

compare_values(-75.63211086688469, get_variable('SCF TOTAL ENERGY'), 6, 'SCF energy')  #TEST