# # input file for test01 # # electron scattering from CH4 in A1 symmetry # LMax 15 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 1 # charge, formula type 3 # number of terms in the formulas 2.0 -1.0 # orbital occupation and coefficient for the K operators 2.0 -1.0 2.0 -1.0 VCorr 'PZ' AsyPol 0.15 # 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 FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatContSym 'A1' # Scattering symmetry LMaxK 4 # Maximum l in the K matirx Convert '$pt/test01.molden2015' 'molden' PrintBlm 4 GetBlms SaveBlms 'test01Blms.dat' ReadBlms 'test01Blms.dat' ExpOrb GetPot Scat 0.0001 0.01 0.5 ScatContSym 'A2' # Scattering symmetry Scat 0.0001 0.01 0.5 TotalCrossSection LMaxK 3 TotalCrossSection LMaxK 2 TotalCrossSection LMaxK 1 TotalCrossSection