/usr/share/psi4/samples/tu1-h2o-energy/test.in is in psi4-data 1:1.1-5.
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#! Sample HF/cc-pVDZ H2O computation
memory 600 mb
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
energy('scf')
compare_values(-76.0266327341067125, get_variable('SCF TOTAL ENERGY'), 6, 'SCF energy') #TEST
compare_csx() #TEST
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