/usr/share/psi4/samples/dfmp2-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 25 26 27 28 29 30 31 | #! DF-MP2 cc-pVDZ gradients for the H2O molecule.
ref_vals = [ #TEST
[ 0.000000000000, 0.000000000000, 0.012063494061], #TEST
[ 0.000000000000, 0.001808507181, -0.006031705802], #TEST
[ 0.000000000000, -0.001808507181, -0.006031788259] #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
symmetry c1
}
set {
basis cc-pvdz
df_basis_scf cc-pvdz-jkfit
df_basis_cc cc-pvdz-ri
guess sad
scf_type df
mp2_type df
qc_module occ
}
grad = gradient('mp2')
compare_matrices(ref, grad, 5, "Analytic gradients") #TEST
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