Harvey, A. G.;
Gorfinkiel, J. D.;
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.