Q-N Release Notes


Release Notes

May, 2015, Release 4.9
  • Bug fix so custom basis sets can be used with MolPro Orbitals
  • Bug fix to improve photoionisation calculations in with certain point groups
  • Bug fix to improve Static Exchange Hartree Fock calculations
  • Improvement to options to include excited states in calculation. Improvements makes inclusion of excited states for all symmetries more efficient and balanced
  • Addition of option to receive push notifications of calculations status to mobile phones and tablets
  • Option added to automatically delete all fort files created by a calculation to reduce memory footprint of calculation
  • Output to terminal created by calculation tidied up and output added to ease debugging of specific calculations. Automated naming of calculations tidied to improve clarity

 

September 2014, Release 4.6
  • Results viewer improvement
  • PolyDCS calculations improvement, better handling of asymmetric molecules
  • Ground state electrons configuration calculation improvement
  • Optional module: Photoionisation for orientated molecules

 

June 2014, Release 4.5
  • Function enabling calculation of cross sections for isotopes
  • Facility to put experimental ionisation energy
  • Prompts suggesting what publications should be used for referencing in your publications
  • Facility to add target scattering thresholds manually
  • Optional Module: Photoionisation for non-orientated molecules

 

March 2014, Release 4.4
  • Optional module: Quantemol-N express

 

April 2013, Release 4.3
  • Molpro incorporated into Quantemol-N 
ability to change a few extra calculation parameters (including the number of virtual orbitals)
  • Ability to freeze a larger number of orbitals – aiding large molecule calculations (significantly reducing the calculation time at only a minor compromise of result quality)

 

July 2012, Release 4.2
  • Rotational excitation cross-sections calculations

 

April 2012, Release 4.1
  • Aligned molecules cross sections calculations

 

August 2011, Release 4.0
  • Momentum transfer cross-section calculations
  • Updated R-matrix codes including parallel SCATCI (which significantly reduce calculation times on multicore machines)

 

March 2011, Release 3.8
  • Extension of electronic excitation cross-section to high electron energies, using BEF model
  • Atomic cross-sections calculations
  • Calculations can be now carried out from the command line
  • A refined and updated tutorial system for novice users