/usr/share/psi/samples/cc13a/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 | #! UHF-CCSD(T)/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients
memory 250 mb
molecule ch2 {
0 3
C
H 1 1.1
H 1 1.1 2 109.0
}
set globals {
reference uhf
basis cc-pvdz
dertype first
# The next 3 options control the geometry optimization tolerances
max_disp_g_convergence 1e-6
max_force_g_convergence 1.0e-6
max_energy_g_convergence 7
e_convergence 10
r_convergence 10
}
optimize('CCSD(T)')
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