QEC Release Notes

Release Notes

January 2024, Release 1.4

Quantemol-EC has been updated to include the following new features and improvements.

New Features:
• A new “batch” mode has been developed, in which the user can set up multiple calculations which then run sequentially.
• The Karlsruhe basis sets (named def2-WXY(Z)) have been added to the basis set options available during the molecular setup. Current options are the split-valence basis with polarization (def2-SVP), as well as triple and quadruple zeta basis sets with polarization (def2-TZVP and def2-QZVP). Additional basis sets that include diffuse orbitals are also available (def2-XYZD).

Improvements:
• Error messages displayed during close-coupling calculations have been improved, and provide additional instructions that should allow users to overcome the error that has occurred. The main error can occur during the SCATCI target or inner-region part of the calculation. Occasionally the Hamiltonian diagonalization may fail, but this can be overcome by choosing a different active space for the calculation.
• In close-coupling calculations, there may be cases in which no excited target states are calculated within the
default 15 eV vertical excitation energy cutoff range. In such cases, the calculation now produces an error message instructing the user to re-rerun the calculation after entering a larger value for the vertical excitation energy cutoff in the R-matrix setup advanced options. Previously, the calculation would continue, but the excitation cross section could not be printed since the loop over excited states assumed a non-zero range.
• The maximum memory that the user can allocate to the MOLPRO calculation has been increased from 99 megawords to 999 megawords. The default value remains at 20 megawords.
• An error that prevented the display of the data sheet at the end of the calculation has been corrected.
• A formatting error in the writing of input files for POLYDCS calculations has been corrected.
• The calculation of dissociative electron attachment cross sections has been disabled if the target molecule is a singly-charged positive ion.

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.

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

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.