#! DCFT calculation for the HF+ using DC-06 functional. This performs both
#! two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation.
#! Four-virtual integrals are first handled in the MO Basis for the first two energy computations.
#! In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for 
#! four-virtual case is avoided. 
#! The computation is then repeated using the DC-12 functional with the same algorithms.

memory 250 mb





# ODC-13

molecule HF {
1 2
H
F 1 R

R = 1.000
}

set globals {
    r_convergence 12
    d_convergence 12
    ao_basis    none
    algorithm   twostep
    basis       sto-3g
    qc_coupling true
}

#DC-06
energy('dcft')


set ao_basis none
set algorithm simultaneous
energy('dcft')


set ao_basis disk
set algorithm twostep
energy('dcft')


set ao_basis disk
set algorithm simultaneous
energy('dcft')


set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')


set ao_basis none
set algorithm qc
set qc_type twostep
energy('dcft')


set ao_basis disk
set algorithm qc
set qc_type twostep
energy('dcft')


#DC-12
set dcft_functional dc-12
set ao_basis none
set algorithm twostep
energy('dcft')


set ao_basis disk
set algorithm twostep
energy('dcft')


set ao_basis none
set algorithm simultaneous
energy('dcft')


set ao_basis disk
set algorithm simultaneous
energy('dcft')


set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')


#ODC-06
set dcft_functional odc-06
set ao_basis none
set algorithm simultaneous
energy('dcft')


set ao_basis disk
set algorithm simultaneous
energy('dcft')


set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')


set ao_basis none
set algorithm qc
set qc_type twostep
energy('dcft')


#ODC-12
set dcft_functional odc-12
set ao_basis none
set algorithm simultaneous
energy('dcft')


set ao_basis disk
set algorithm simultaneous
energy('dcft')

set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')


#ODC-13
set dcft_functional odc-13
set ao_basis none
set algorithm simultaneous
energy('dcft')


set ao_basis disk
set algorithm simultaneous
energy('dcft')

set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')

