# QMForge 2.3.1 released

22 01 14 - Filed in: computational chemistry

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.

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