# # input file for test30 # # N2 molden SCF, (3-sigma-g)^-1 resonance with CalcInt test # 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 ScatEng 10.0 # list of scattering energies 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/test30.molden2012' 'molden' GetBlms ExpOrb ScatSym 'SU' # Scattering symmetry of total final state ScatContSym 'SU' # Scattering symmetry of continuum electron 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 GenFormPhIon DipoleOp GetPot GetDPot ResSearch # ResWvFun 1 ResWvFun 1 0.1024307311204628E+02 -0.2705143870004660E+01 CalcInt 'ExpOrb' 3 'ExpOrb' 3 CalcInt 'ExpOrb' 3 'ExpOrb' 5 CalcInt 'ExpOrb' 5 'ExpOrb' 5 CalcInt 'DipoleOp' 1 'ExpOrb' 4 CalcInt 'DipoleOp' 2 'ExpOrb' 4 CalcInt 'DipoleOp' 1 'ResWvFun' 1 CalcInt 'DipoleOp' 2 'ResWvFun' 1 CalcInt 'ExpOrb' 4 'ResWvFun' 1 PlaneWvCharge 1 ScatEng 10. CalcInt 'DipoleOp' 1 'PlaneWv' 9 # #