/usr/share/psi/samples/opt2-fd/input.dat is in psi4-data 1:0.3-5.
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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 | #! SCF DZ allene geometry optimzation, with Cartesian input
memory 250 mb
molecule allene {
H -2.0 0.0 1.0
H -2.0 0.0 -1.0
C -1.5 0.0 0.0
C 0.0 0.0 0.0
C 1.5 0.0 0.0
H 2.0 1.0 0.0
H 2.0 -1.0 0.0
}
set global {
basis DZ
e_convergence 10
d_convergence 10
dertype none
scf_type pk
}
thisenergy = optimize('scf')
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