/usr/share/psi/samples/cepa0-grad2/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | #! CEPA cc-pVDZ gradient for the NO radical
ref.set(ref_vals)
memory 250 mb
molecule no {
0 2
n
o 1 1.158
}
set {
basis cc-pvdz
reference uhf
guess gwh
}
gradient('cepa0')
|