There is a newer version of the record available.

Published April 5, 2019 | Version 2.0.2
Software Open

UKRMol+: UKRMol-in

Creators

  • 1. Charles University Prague
  • 2. The Open University
  • 3. MBI
  • 4. DESY
  • 5. UCL

Description

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.

Notes

Software development supported by EPSRC, CCPQ, UK-AMOR and others.

Files

Files (7.5 MB)

Name Size Download all
md5:97081bca022a16b134e9347a6c727d26
7.5 MB Download