cat <<eoi >inp.dat # # input file for test06 # # electron scattering from N2 molden SCF, polarization potential, low energy # LMax 15 # maximum l to be used for wave functions LMaxA 12 # maximum l included at large r MMax 3 # maximum m about unique axes at high l RMax 8.5 # maximum R in inner grid EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 0 # charge, formula type VCorr 'PZ' AsyPol 0.25 # SwitchD, distance where switching function is down to 0.1 1 # nterm, number of terms needed to define asymptotic potential 0 # center for polarization term 1 is for C atom 0.0 0.0 0.0 # use molecular center for polarization term 2 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 8.664 8.664 17.904 0.0 0.0 0.0 # axx, ayy, azz, axy, axz, ayz 3 # icrtyp, flag to determine where r match is, 3 for second crossing # or at nearest approach 0 # ilntyp, flag to determine what matching line is used, 0 - use # l = 0 radial function as matching function FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatContSym 'SG' # Scattering symmetry LMaxK 8 # Maximum l in the K matirx Convert '$pe/tests/test06.molden' 'molden' GetBlms ExpOrb GetPot Scat 0.001 0.01 0.02 TotalCrossSection eoi