import psi4
hatom = psi4.geometry("""
0 2
H
""")
psi4.set_options({'reference': 'uhf'})
eng = psi4.energy('b3lyp/6-311G(2DF,P)', molecule=hatom)
print(eng)
yields -0.502157332116662
you’ve got a misplaced quote in the energy call
import psi4
hatom = psi4.geometry("""
0 2
H
""")
psi4.set_options({'reference': 'uhf'})
eng = psi4.energy('b3lyp/6-311G(2DF,P)', molecule=hatom)
print(eng)
yields -0.502157332116662
you’ve got a misplaced quote in the energy call