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Software Open Access

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  and and a file in the release tarball (after release 2.0.5).

This version corrects a bug in CDENPROP to avoid mpi_mod_start being potentially called multiple times. It requires GBTOlib 1.0.3 (included).

Software development supported by EPSRC, CCPQ, UK-AMOR and others.
Files (7.5 MB)
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