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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 | #! Tests analytic CC2 gradients
molecule water{
0 1
O
H 1 R
H 1 R 2 A
R = 1.0
A = 104.5
}
set {
reference RHF
basis cc-pVDZ
}
analytic, wfn = gradient('cc2', return_wfn=True)
set findif points 5
fin_diff, wfn = gradient('cc2', dertype=0, return_wfn=True)
compare_matrices(analytic, fin_diff, 7, "RHF-CC2 gradient test") #TEST
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