# # input file for test09 # # Expand HOMO and LUMO of SF6 # LMax 15 # maximum l to be used for wave functions LMaxI 40 # maximum l value used to determine numerical angular grids EMax 50.0 # EMax, maximum asymptotic energy in eV CnvOrbSel 33 36 Convert '$pt/test09.g03' 'gaussian' GetBlms ExpOrb FileName 'ViewOrb' 'test09ViewOrb.dat' 'REWIND' FileName 'ViewOrbGeom' 'test09ViewOrbGeom.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 -2.5 2.5 0.1 0.0 0.0 0.1 ViewOrb 'ExpOrb' 1 3 ViewOrb 'ExpOrb' 2