cat <<eoi >inp.dat # # input file for test32 # # positron scattering from CH4 in A1 symmetry # 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 0 0 # no charge on the molecule and all orbitals are doubly occupied VCorr 'BN' AsyPol 0.25 # SwitchD, distance where switching function is down to 0.1 1 # nterm, number of terms needed to define asymptotic potential 1 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 17.50 # value of the spherical polarizability 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 ScatContSym 'A1' # Scattering symmetry LMaxK 3 # Maximum l in the K matirx Convert '$pe/tests/test32.g03' 'g03' GetBlms ExpOrb GetPot ScatPos 0.1 0.5 1.0 TotalCrossSection eoi