# # input file for test12 Using OpenMolCas molden file # # N2 molden SCF, (3-sigma-g)^-1 photoionization # LMax 22 # maximum l to be used for wave functions LMaxI 120 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 EpsAsym 3 52.91772083 Convert '$pt/test12.molcas.scf.molden' 'Molden' GetBlms ExpOrb ScatSym 'SU' # Scattering symmetry of total final state ScatContSym 'SU' # Scattering symmetry of continuum electron FileName 'MatrixElements' 'test12SU.idy' 'REWIND' GenFormPhIon DipoleOp GetPot PhIon GetCro # ScatSym 'PU' # Scattering symmetry of total final state ScatContSym 'PU' # Scattering symmetry of continuum electron FileName 'MatrixElements' 'test12PU.idy' 'REWIND' GenFormPhIon DipoleOp GetPot PhIon GetCro # GetCro 'test12PU.idy' 'test12SU.idy' # #