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GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis 111
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Modules | |
| module | free_scattering_gbl |
Functions/Subroutines | |
| subroutine, public | free_scattering_gbl::free_scattering (mo_integral_storage, molecular_orbital_basis, a, min_energy, max_energy, ne) |
| Performs the free potential scattering given the location of the transformed overlap and kinetic energy integrals, orbital basis set and R-matrix radius. | |