Published October 23, 2020
| Version 3.1
Software
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UKRMol+: UKRMol-out
Creators
Description
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.
- Bug corrected in:
This version should use GBTOlib 3.0.1.
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).
Notes
Files
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(2.4 MB)
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