/usr/share/psi/samples/fnocc3/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 19 20 | #! Test FNO-QCISD(T) computation
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
basis aug-cc-pvdz
freeze_core true
nat_orbs true
occ_tolerance 1e-4
e_convergence 1e-10
d_convergence 1e-10
r_convergence 1e-10
}
energy('qcisd(t)')
clean()
|