/usr/share/psi/samples/fnocc2/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 | #! Test G2 method for H2O
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
e_convergence 1e-10
d_convergence 1e-10
r_convergence 1e-10
g_convergence gau_verytight
}
energy('g2')
clean()
|