# # input file for test10 # # electron scattering from N2 molden SCF, search for the pi-g shape resonance # LMax 15 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 0 # charge, formula type VCorr 'PZ' FegeEng 15.6 # Energy correction (in eV) used in the fege potential ScatContSym 'PG' # Scattering symmetry DPotEng 2.3 # Energy (in eV) for the local exchange potential ResSearchEng 1 # nengrb - number of energy step regions 0.25 0.25 # first energy and step (in eV) 6.0 # final ending point, engrb(nengrb+1) 5.44 # eendzi, largest imaginary part 1.088 # estpzi, imaginary energy step Convert '$pt/test10.molden2012' 'molden' GetBlms ExpOrb GetPot GetDPot FileName 'PlotData' 'test10.dat' 'REWIND' Label 'N2 pi-g' ResSearch FileName 'AWaveFun' 'test10AWaveFun.dat' 'REWIND' FileName 'SWaveFun' 'test10SWaveFun.dat' 'REWIND' ResWvFun 1 FileName 'ViewOrb' 'test10ViewOrb.dat' 'REWIND' FileName 'ViewOrbGeom' 'test10ViewOrbGeom.dat' 'REWIND' ViewOrbGrid 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 -2.5 2.5 0.1 -2.0 2.0 0.1 0.0 0.0 0.1 ViewOrb 'ResWvFun' FileName 'ViewOrb' 'test10ViewDPot.dat' 'REWIND' ViewOrb 'DPot'