# # inpute file for test20 # # Photoinization of SiF4 in a D2d geometry # LMax 25 # maximum l EMax 50.0 # maximum E OrbOccInit 2 4 2 2 2 4 2 2 2 4 2 2 4 2 2 2 4 2 4 OrbOcc 2 4 2 2 2 4 2 2 2 4 2 2 4 2 2 2 4 2 3 Convert '$pt/test20.g03' 'gaussian' ScatSym 'E' # Scattering symmetry of total final state ScatContSym 'A1' # Scattering symmetry of continuum electron SpinDeg 1 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'E' # Symmetry of the target state TargSpinDeg 2 # Target spin degeneracy InitSym 'A1' # Initial state symmetry InitSpinDeg 1 # Initial state spin degeneracy ScatEng 0.8 4.8 # list of scattering energies FegeEng 15.2 # Energy correction used in the fege potential IPot 15.2 # IPot, ionization potential GetBlms ExpOrb GenFormPhIon DipoleOp GetPot FileName 'MatrixElements' 'test20.idy' 'REWIND' PhIon GetCro GenFormScat GrnType 1 FileName 'MatrixElements' 'test20.tmt' 'REWIND' Scat TotalCrossSection