XChem is a solution for an all-electron ab-initio calculation of the electronic continuum of molecular systems. XChem combines the tools of quantum chemistry (as implemented in Molcas) and scattering theory to accurately account for electron correlation in the single-ionization continuum of atoms, small and medium-size molecules.

  • Developers: C. Marante, M. Klinker, L. Argenti, V. Borrás, I. Corral, J. González-Vázquez and F. Martín.
  • Performance
  • XChem website