/usr/share/psi4/samples/scf7/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 | #! Tests SCF gradient in the presence of a dipole field
molecule h2o {
0 1
O 0.000000000000 0.000000000000 -0.071143036192
H 0.000000000000 -0.758215806856 0.564545805801
H 0.000000000000 0.758215806856 0.564545805801
}
set {
basis cc-pvdz
d_convergence 10
}
set perturb_h true
set perturb_with dipole
set perturb_dipole [0, 0, 0.05]
analytic = gradient('scf')
set findif points 5
findif = gradient('scf', dertype=0)
compare_matrices(analytic, findif, 7, "Perturbed SCF finite-diff (5-pt) vs. analytic gradient to 10^-7") #TEST
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