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UKRMol+: UKRMol-out

UK R-matrix community

Outer 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). Also calculates photoionization cross sections.

Features of this version:

  • DIPELM now runs the smoothing option as multi-threaded in both ismooth = 1 (new) and ismooth = 2 cases.
  • In addition:
    • Bug corrected in:
      • MPI_RSOLVE that lead to incorrect behaviour when skipping energies or energies were too close to threshold
      • DIPELM that only affected evaluation of oriented dipoles for point groups where the partial wave (l,m)=(0,0)(l,m) = (0,0)(l,m)=(0,0) contributes to the value of the dipole. Other minor bugs also corrected.

This version uses GBTOlib 3.0.

For a complete list of the authors who contributed to this software see https://www.ukamor.com/ and a file in the release tarball (after release 3.1).

Software development supported by EPSRC, CCPQ, UK-AMOR and others.
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ukrmol-out-3.1.tar.gz
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