/usr/share/psi4/samples/dfomp3-grad1/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | #! DF-OMP3 cc-pVDZ gradients for the H2O molecule.
ref_vals = [ #TEST
[ 0.000000000000, 0.00000000000000, 0.01038659662705], #TEST
[ 0.000000000000, 0.00116746506418, -0.00519329831353], #TEST
[ 0.000000000000, -0.00116746506418, -0.00519329831353] #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
df_basis_scf cc-pvdz-jkfit
df_basis_cc cc-pvdz-ri
scf_type df
guess sad
freeze_core true
mp_type df
}
grad = gradient('omp3')
compare_matrices(ref, grad, 5, "Analytic gradients") #TEST
|