#! 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
}

optimize('dcft')


set response_algorithm simultaneous
O2.R = 1.232

optimize('dcft')


