# # input file for test29 # # N2 molden SCF, (3-sigma-g)^-1 photoionization, find resonance # LMax 22 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV FegeEng 13.0 # Energy correction (in eV) used in the fege potential InitSym 'SG' # Initial state symmetry InitSpinDeg 1 # Initial state spin degeneracy OrbOccInit 2 2 2 2 2 4 # Orbital occupation of initial state OrbOcc 2 2 2 2 1 4 # occupation of the orbital groups of target SpinDeg 1 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'SG' # Symmetry of the target state TargSpinDeg 2 # Target spin degeneracy IPot 15.581 # ionization potentail Convert '$pt/test29.molden2012' 'molden' GetBlms ExpOrb ScatSym 'SU' # Scattering symmetry of total final state ScatContSym 'SU' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot DPotEng 10.0 # Energy (in eV) for the local exchange potential ResSearchEng 1 # nengrb - number of energy step regions 1. 1. # first energy and step (in eV) 20. # final ending point, engrb(nengrb+1) 10. # eendzi, largest imaginary part 2. # estpzi, imaginary energy step GetDPot ResSearch #