Software Open Access
UKRMol+: UKRMol-out
UK R-matrix community
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.
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 2.0.2).
Features of this version:
- generates input for molecular RMT calculations
- includes program DIPELM to calculate photoionization cross sections
This version corrects an inconsistency in SWINTERF that caused trouble with the gnu compiler. This version uses GBTOlib 1.0.3.
Software development supported by EPSRC, CCPQ, UK-AMOR and others.
Files
(719.0 kB)
| Name | Size | |
|---|---|---|
|
UKRmol-out-2.0.2.tar.gz
md5:2aed37767f04bbbfd934c137ace82f98 |
719.0 kB | Download |
559
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downloads
| All versions | This version | |
|---|---|---|
| Views | 559 | 43 |
| Downloads | 183 | 23 |
| Data volume | 351.0 MB | 16.5 MB |
| Unique views | 385 | 40 |
| Unique downloads | 139 | 21 |
Indexed in
- Publication date:
- April 5, 2019
- DOI:
-
- Keyword(s):
- electron scattering, photoionization
- License (for files):
- GNU Lesser General Public License v3.0 or later