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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 | #! SCF cc-pVTZ geometry optimzation, with Z-matrix input
# These values are from a tightly converged QChem run
nucenergy = 9.3537237781 #TEST
refenergy = -76.057769702 #TEST
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
# QChem optimized geometry
# O 0.000000 0.000000 0.091671
# H -0.751206 0.000000 -0.474387
# H 0.751206 0.000000 -0.474387
}
set {
basis cc-pvtz
e_convergence 10
d_convergence 10
scf_type pk
}
thisenergy = optimize('scf')
compare_values(nucenergy, h2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 6, "Reference energy") #TEST
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