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.
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.