#! DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set


memory 250 mb

molecule o2 {
0 3
O
O 1 R

units bohr
R = 2.400
}

set {
  basis           cc-pvdz
  r_convergence   11
  diis_start_convergence 1e-2
  qc_coupling     true
}

#AO_BASIS = NONE
set ao_basis        none
set dcft_functional dc-06
set algorithm       simultaneous
gradient('dcft')

set ao_basis        none
set dcft_functional dc-06
set algorithm       qc
gradient('dcft')

set ao_basis        none
set dcft_functional odc-06
set algorithm simultaneous
gradient('dcft')

set ao_basis        none
set dcft_functional odc-06
set algorithm       qc
gradient('dcft')

set ao_basis        none
set dcft_functional odc-12
set algorithm       simultaneous
gradient('dcft')

set ao_basis        none
set dcft_functional odc-12
set algorithm       qc
gradient('dcft')

set ao_basis        none
set dcft_functional odc-13
set algorithm       simultaneous
gradient('dcft')

set ao_basis        none
set dcft_functional odc-13
set algorithm       qc
gradient('dcft')

#AO_BASIS = DISK
set ao_basis        disk
set dcft_functional dc-06
set algorithm       simultaneous
gradient('dcft')

set ao_basis        disk
set dcft_functional odc-06
set algorithm simultaneous
gradient('dcft')

set ao_basis        disk
set dcft_functional odc-12
set algorithm       simultaneous
gradient('dcft')

set ao_basis        disk
set dcft_functional odc-13
set algorithm       simultaneous
gradient('dcft')
