A Multichannel Least-Squares B-Spline Approach to Molecular Photoionization: Theory, Implementation, and Applications within the Configuration-Interaction Singles Approximation.

摘要: We describe, in detail, a basis set approach to the multichannel scattering problem. The full of linearly independent states at each prefixed energy continuum spectrum can be obtained via least-squares approach. To test algorithm concrete setup, we report parallel implementation close-coupling method which final are treated within configuration–interaction singles (CIS) approximation. requires, as input, orthonormal orbitals, from any quantum chemistry package. A one-center expansion (OCE) consisting products radial B-splines and symmetry adapted angular functions is then used expand electron wave function. assess quality CIS approximation, compute total partial cross sections asymmetry parameters for photoionization selection closed-shell atoms (He, Ne, Ar), H2, H2O, ethylene. Results compared with experimental data with...