/usr/share/psi/samples/dcft5/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 25 26 27 28 29 30 31 32 33 | #! DC-06 calculation for the O2 molecule (triplet ground state). This performs
#! geometry optimization using two-step and simultaneous solution of the
#! response equations for the analytic gradient.
memory 250 mb
molecule O2 {
0 3
O
O 1 R
R = 1.230
}
set globals {
r_convergence 10
algorithm twostep
response_algorithm twostep
basis dzp
max_disp_g_convergence 1e-6
rms_force_g_convergence 1e-6
max_energy_g_convergence 1e-6
reference uhf
}
set dcft_functional dc-06
optimize('dcft')
set response_algorithm simultaneous
O2.R = 1.232
optimize('dcft')
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