QEC Release Notes
Release Notes
June 2023, Release 1.3
In addition to inheriting the full functionalities of the predecessor, the new version of QEC presents the following features which will enhance the overall user experience and expand cross-sectional functionalities.
New features:
- Improved graphics. The axes are introduced to the molecular images. This will guide the eye for molecular orientation and coordinate modifications on the first page.
- Three-dimensional electron density of the molecule is plotted in the R-matrix setup page. This will help the user to set a sufficient R-matrix radius for the calculations
- Animated vibrational modes
- Cross-section calculations for isotopes
- Batch processing for diatomic geometries
March 2021, Release 1.2
New Features
- Vibrational cross sections have been added.
- BEB ionisation cross sections can be calculated using effective core potentials.
- Rotational cross sections from POLYDCS are now plotted.
- Calculations can be rerun from a setup.pickle file. Information on this feature can be found in QEC Setup Pickle.
- Rates are now calculated (assuming Maxwellian distribution) for more cross-section processes. Arrhenius fitting parameters are also calculated.
- Compatible with Molpro 2020. QEC has been tested on molpro versions 2015 to 2020 and is compatible with Molpro versions in that range. If you have an older version of Molpro we recommend upgrading to the newest version of Molpro. Please contact Quantemol if you would like additional assistance with Molpro compatibility at support@quantemol.com.
Improvements
- The output log has additional information. For a CC run the target states in the calculation are listed. Additional timing information is also given to help users assess how long their calculations are likely to take in the inner and outer regions of the rmatrix codes.
- Graphs have been improved to increase the font size and thicknesses of the lines, as well as to display Arrhenius fitting parameters on rate graphs.
- Directory names for calculation runs are now always unique.
- The examples have been updated and now use setup.pickle files rather than molpro outputs.More examples have been provided, including those for the new features included in this release.
Bug Fixes
- The program that was calculating Born corrections to elastic and excitation cross sections was improved.
- Fixes to congen inputs for larger molecules.
- The troubleshoot section has been updated with some more information on some run time errors that arise from the UKRMol+ codes.
March 2020, Release 1.1
1.1 New Features
It is now possible to turn off the long-range moments in the outer region of the calculation. This can be used to approximate the electron scattering in the condensed phase. Information on how to do this has been added to the topic of Advanced R-matrix options in the Setting up Cross Section Calculations section.
Interactive help pages can be accessed from the Help menu from inside the Quantemol-EC application, including the full documentation (Documentation), help on each page of the setup procedure (Help on this page), and searchable content (Search). The tutorial video for Quantemol-EC can now also be accessed from the Help menu, by clicking on Tutorial. Additionally, the Help menu has an About page to clearly show you which versions of Quantemol-EC, Molpro and the R-matrix routines are being used.
It is now possible to save optimized geometry files in .xyz formats, making it easier to restart calculations. More information on this can be found in the section Geometry Optimization.
November 2019, Release 1.0
- Can calculate electron scattering cross sections for molecule/ion
- Elastic cross-sections
- Electronic excitation cross-sections (0 to high energies)
- Super-Elastic cross-sections between excited states
- Electron impact dissociation only by user manipulation
- Ionisation cross-sections (improve accuracy)
- Scattering reaction rate
- Resonance parameters
- Dissociative electron attachment
- Atomic cross-sections
- Differential cross-sections
- Momentum transfer cross-sections
- Rotational excitation cross-sections
- geometry automatically optimised by Molpro
- symmetry automatically identified by Molpro
- CC calculations use MCSCF orbitals
- improved automatic handling of Degeneracies (vs QN)
- improved automatic definition of complete active space (CAS)
- based on UKRMol+ and uses a new integral library (GBTOlib) and Hamiltonian build procedure (SCATCI) developed for the UKRmol+ codes
- easy to use graphical interface
- results presented in a flexible, user-friendly form
- results have a summary describing the theory used and correct referencing
- access to the most recent version of R-matrix code:
- Inner region codes including GTOLib: https://zenodo.org/record/2630496#.XXZkWZwo8eM
- Outer region codes: https://zenodo.org/record/3371124#.XXZkoZwo8eM
