/usr/share/psi4/samples/omp2p5-grad2/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! OMP2.5 cc-pVDZ gradient for the NO radical
ref_vals = [ #TEST
[ 0.000000000000, 0.000000000000, 0.011614594883], #TEST
[ 0.000000000000, 0.000000000000, -0.011614594883] #TEST
] #TEST
ref = psi4.Matrix(2, 3) #TEST
ref.set(ref_vals)
molecule no {
0 2
n
o 1 1.158
}
set {
basis cc-pvdz
reference rohf
guess gwh
}
grad = gradient('omp2.5')
compare_matrices(ref, grad, 5, "Analytic gradients") #TEST
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