/usr/share/doc/psi4/examples/ocepa-grad2.dat 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 | #! OCEPA cc-pVDZ gradient for the NO radical
ref.set(ref_vals)
molecule no {
0 2
n
o 1 1.158
}
set {
basis cc-pvdz
reference rohf
guess gwh
}
grad = gradient('olccd')
|