QEC Release Notes


Release Notes

March 2020, Release 1.1 (new)

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.

 

Release Notes

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: 
  •