#! DCFT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both
#! simultaneous and QC 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 computation ao_basis=disk algorithm is used, where the transformation of integrals for 
#! four-virtual case is avoided. 

memory 250 mb



# ODC-13

molecule NH3 {
1 2
N
X 1 r
H 1 r 2 TDA
H 1 r 2 TDA 3 120
H 1 r 2 TDA 4 120

r = 1.09
}

set globals {
    r_convergence 12
    d_convergence 12
    ao_basis    disk
    algorithm   simultaneous
    basis       sto-3g
}

#ODC-12 (Lambda_3)
set three_particle perturbative
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 (Lambda_3)
set three_particle perturbative
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')

