/usr/share/psi4/samples/tu3-h2o-opt/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 | #! Optimize H2O HF/cc-pVDZ
nucenergy = 9.3007948234239 #TEST
refenergy = -76.0270535127645 #TEST
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
optimize('scf')
compare_values(nucenergy, h2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(refenergy, get_variable("CURRENT ENERGY"), 4, "Reference energy") #TEST
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