Macs in Chemistry

Insanely Great Science

QMForge 2.3.1 released

 

QMForge 2.3.1, a cross-platform, open-source program for interpreting and analyzing the results of QM calculations has just been released

QMForge 2.3.1 builds upon the previous versions with the addition of the following features:

  • Plots of Convergence and Energy in the Geometry Optimization tab,
  • Plots of IR and/or Raman spectra in the Frequency Tab,
  • Ability to save the normal modes of a Frequency calculation as animated GIFs,
  • Gross Population Analysis to compare Mulliken and Lowdin populations and spin densities for each atom and orbital

Other notable features include

  • The support of several QM output formats including Gaussian, ADF, GAMESS (and its various derivatives), Jaguar, and ORCA,
  • Population analyses such as Mulliken, Lowdin, C-squared, and Overlap on user-defined sets ("fragments") of basis functions,
  • Fragment Analysis to interpret the contributions of fragment MOs to molecular MOs,
  • Charge Decomposition Analysis,
  • Mayer's bond orders,
  • Visualization of every step in a geometry optimization, with the ability to save any of those structures as XYZ or PDB files,
  • A simple, yet powerful, XYZ editor with tools that allow translations and rotations to align bonds to specific axes,
  • Animation of the normal modes of a frequency calculation, and
  • A plot of electronic transitions and a easy-to-read list of the corresponding orbital excitations from TDDFT/CIS calculations.
blog comments powered by Disqus