/usr/share/psi4/samples/mp3-grad1/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 | #! MP3 cc-pVDZ gradient for the H2O molecule.
ref_vals = [ #TEST
[ 0.000000000000, 0.000000000000, 0.008667249198], #TEST
[ 0.000000000000, 0.000269094803, -0.004333624599], #TEST
[ 0.000000000000, -0.000269094803, -0.004333624599] #TEST
] #TEST
ref = psi4.Matrix(3, 3) #TEST
ref.set(ref_vals)
molecule h2o {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}
set {
basis cc-pvdz
}
grad = gradient('mp3')
compare_matrices(ref, grad, 5, "Analytic gradients") #TEST
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