/usr/share/psi4/samples/castup1/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 20 21 22 23 24 | #! Test of SAD/Cast-up (mainly not dying due to file weirdness)
nucenergy = 8.80146552997207 #TEST
refenergy = -76.02141844515491 #TEST
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
basis cc-pvdz
reference rhf
guess sad
scf_type pk
basis_guess 3-21g
}
thisenergy = energy('scf')
compare_values(nucenergy, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 7, "Reference energy") #TEST
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