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UKRMol+: UKRMol-in

Masin, Z.; Benda, J.; Harvey, A. G.; Al-Refaie, A.; Gorfinkiel, J. D.; Tennyson, J.

Inner region programs for the reengineered UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules (BTO/GTO continuum). Generates transition moments for the study of photon-induced processes.

For a complete list of the authors who contributed to this software see https://www.ukamor.com/  and and a file in the release tarball (after release 2.0.4).

Features of this version:

  • generates necessary data to run UKRmol-out and produce data for molecular RMT calculations
  • includes first release version of GBTOlib
  • DENPROP now calculates all the components of the quadrupole moments between all states (that are not zero by symmetry)
  • includes MPI-SCATCI, a parallel version of the Hamiltonian build and diagonalization
  • includes CDENPROP, a program from the evaluation of transition moments between bound and continuum states.

Software development supported by EPSRC, CCPQ, UK-AMOR and others.
Files (7.5 MB)
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UKRmol-in-2.0.2.tar.gz
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