Continuum orbitals in low energy scattering of electrons from strontium atom

The dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from strontium (Sr) atom, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at low electron energies (10 - 0.000001 eV), for several partial waves (s,p,d and f-wave). Bound states have been calculated using the GRASP2018 code in an ab initio manner, taking into account electronic correlations (by single and double virtual excitations from ground configuration to the set of virtual orbitals). Then, continuum orbitals were generated using the code GRASPC (GRASP package adapted for the generation of continuum orbitals wave functions). Direct and exchange potentials have been included explicitly, while polarization potential in the semi-empirical form with two free parameters: dipole polarizability (taken from literature), and a cutoff value (calculated with GRASP2018). The resulting wave functions are not normalized. For each orbital, the corresponding scattering phase shift is also calculated. Polarization potential parameters for continuum orbitals generation (in a.u.):

dipole polarizability alpha_d = 197.2
<cutoff^3> = 119.3833514655
The dataset is provided as one ZIP archive. Inside the archive, text files with continuum orbitals are grouped in separate directories for each electron energy. File names in the directories include quantum number kappa, e.g. file "continuum_2.csp" in the "0.001eV" directory is the continuum orbital for electron energy 0.001eV and quantum number kappa = 2 (d-wave). Each .csp (continuum spinor) file contains:

Header with file description
Electron energy in a.u.
Quantum number kappa
Calculated phase shift from the undisturbed wave function
Several consecutive lines containing r, large component P(r), small component Q(r) of the continuum spinor
Example file preview (first 10 lines):
 # Continuum orbital wave function calculated by GRASPC # # Energy (hartree)  =    3.6749322175660001E-005 # kappa             =            2 # Phase shift       =   -3.1412790000288751      # # r                         P(r)                      Q(r)   0.0000000000000000        0.0000000000000000        0.0000000000000000        2.6984787562181036E-009   3.0524823448176730E-030   5.0203102704387716E-025   5.5353114767713039E-009   2.6346449609148442E-029   2.1124025341594733E-024 References:

GRASPC – GRASP package adapted for the generation of continuum orbitals wave functions
GRASP2018—A Fortran 95 version of the General Relativistic Atomic Structure Package