/usr/share/psi4/samples/adc1/test.in is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 | #! ADC/6-31G** on H2O
molecule h2o {
O
H 1 0.9584
H 1 0.9584 2 104.45
symmetry c1
}
set {
reference rhf
basis 6-31G**
guess core
roots_per_irrep [20]
}
ref_energy = -76.22243196371332
adc_energy = energy('adc')
compare_values(ref_energy, adc_energy, 7, "ADC GS energy") #TEST
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