# # input file for test08 # # Photodetachment from F2- # LMax 60 # maximum l to be used for wave functions EMax 100. PrintFlag 0 # no extra printing FegeEng 5. # Energy correction used in the fege potential (9.89 eV from CRC) LMaxK 12 # Maximum l in the K matirx OrbOccInit 2 2 2 2 4 4 2 1 OrbOcc # occupation of the orbital groups of target 2 2 2 2 4 4 2 0 SpinDeg 2 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'SG' # Symmetry of the target state TargSpinDeg 1 # Target spin degeneracy InitSym 'SU' # Initial state symmetry InitSpinDeg 2 # Initial state spin degeneracy IPot 3.1 # IPot, ionization potential, Koopmans Convert '$pt/test08.molden2012' 'molden' GetBlms # ScatEng 1. 40. ExpOrb ScatSym 'SG' # Scattering symmetry of total final state ScatContSym 'SG' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot FileName 'MatrixElements' 'test08SG.dat' 'REWIND' PhIon GetCro FileName 'MatrixElements' 'test08DPW.dat' 'REWIND' CalcInt 'DipoleOp' 1 'PlaneWv' 12 FileName 'MatrixElements' 'test08PWSG.dat' 'REWIND' PhIonPlaneWv GetCro ScatSym 'PG' # Scattering symmetry of total final state ScatContSym 'PG' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot FileName 'MatrixElements' 'test08PG.dat' 'REWIND' PhIon GetCro FileName 'MatrixElements' 'test08DPW.dat' 'APPEND' CalcInt 'DipoleOp' 1 'PlaneWv' 12 FileName 'MatrixElements' 'test08PWPG.dat' 'REWIND' PhIonPlaneWv GetCro GetCro 'test08SG.dat' 'test08PG.dat' GetCro 'test08PWSG.dat' 'test08PWPG.dat'