/usr/share/psi4/samples/scf3/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 25 26 27 | #! File retention, docc, socc, and bond distances specified explicitly.
nucenergy = 6.648418918908746 #TEST
refenergy = -38.91591819679808 #TEST
molecule ch2 {
0 3
c
h 1 b1
h 1 b1 2 a1
b1 = 1.0
a1 = 125.0
}
set {
reference uhf
basis 6-31G**
docc [2, 0, 0, 1]
socc [1, 0, 1, 0]
scf_type pk
}
thisenergy = energy('scf')
compare_values(nucenergy, ch2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 6, "Reference energy") #TEST
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