# # input file for test31 # # Ar SCF, (2p)^-1 photoionization # LMax 5 # 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 ScatEng 0.341 4.241 5.471 9.541 # list of scattering energies InitSym 'AG' # Initial state symmetry InitSpinDeg 1 # Initial state spin degeneracy OrbOccInit 2 2 6 2 6 # Orbital occupation of initial state OrbOcc 2 2 6 2 5 # occupation of the orbital groups of target SpinDeg 1 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'T1U' # Symmetry of the target state TargSpinDeg 2 # Target spin degeneracy IPot 15.759 # ionization potentail Convert '$pt/test31.g03' 'gaussian' GetBlms ExpOrb ScatSym 'T1U' # Scattering symmetry of total final state ScatContSym 'AG' # Scattering symmetry of continuum electron FileName 'MatrixElements' 'test31AG.idy' 'REWIND' GenFormPhIon DipoleOp GetPot PhIon GetCro # ScatSym 'T1U' # Scattering symmetry of total final state ScatContSym 'HG' # Scattering symmetry of continuum electron FileName 'MatrixElements' 'test31HG.idy' 'REWIND' GenFormPhIon DipoleOp GetPot PhIon GetCro # GetCro 'test31AG.idy' 'test31HG.idy' # DPotEng 15. # Energy (in eV) for the local exchange potential ResSearchEng 1 # nengrb - number of energy step regions 1. 0.5 # first energy and step (in eV) 20.0 # final ending point, engrb(nengrb+1) 10. # eendzi, largest imaginary part 2. # estpzi, imaginary energy step GetDPot ResSearch #