# # input file for test24 # # Electron scattering from SF6 with orthogonality constraints # 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 EngForm # Energy formulas 0 2 16 2.0 -1.0 1 # orbital occupation and coefficient for the K operators 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 VCorr 'PZ' AsyPol 0.15 # SwitchD, distance where switching function is down to 0.1 7 # 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 16.198 # value of the spherical polarizability 2 # 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 4.656 # value of the spherical polarizability 3 # 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 4.656 # value of the spherical polarizability 4 # 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 4.656 # value of the spherical polarizability 5 # 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 4.656 # value of the spherical polarizability 6 # 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 4.656 # value of the spherical polarizability 7 # 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 4.656 # 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 ScatEng 1.0 # list of scattering energies FegeEng 13.29 # Energy correction used in the fege potential LMaxK 10 # Maximum l in the K matirx # Convert '$pt/test24.g03' 'gaussian' GetBlms ExpOrb GetPot ScatContSym 'A1G' # Scattering symmetry Scat ScatContSym 'T1G' # Scattering symmetry Scat GrnType 1 # type of Green function (0 -> K matrix, 1 -> T matrix) ScatContSym 'A1G' # Scattering symmetry Scat ScatContSym 'T1G' # Scattering symmetry Scat