QMForge 2.3.2 released
QMForge is a program used to analyze the results of quantum chemistry (DFT) calculations. Gaussian 98/03/09, ADF, GAMESS (US), GAMESS (UK), PC-GAMESS, Jaguar, and ORCA files are supported. The following analyses are available:
- The support of several QM output formats including Gaussian, ADF, GAMESS (and its various derivatives), Jaguar, Molpro, and ORCA,
- Population analyses such as Mulliken, Lowdin, C-squared, and Overlap on user-defined sets ("fragments") of basis functions,
- Gross Population Analysis to compare Mulliken and Lowdin populations and spin densities for each atom and orbital,
- Fragment Analysis to interpret the contributions of fragment MOs to molecular MOs,
- Frenking’s Charge Decomposition Analysis,
- Calculation of Mayer's bond orders,
- Visualization of each step in a geometry optimization, with the ability to save any of those structures as XYZ or PDB files,
- Plots of Convergence and Energy in the Geometry Optimization tab,
- 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 the ability to save these as animated GIFs,
- Plots of IR and/or Raman spectra in the Frequency Tab, and
- A plot of electronic transitions and a easy-to-read list of the corresponding orbital excitations from TDDFT/CIS calculations.
QMForge has been created using the following dependencies:
- The Python scripting language (2.7.5),
- The Qt4 toolkit and its Python extensions PyQt4,
- NumPy (1.7.1),
- PyQwt (5.2.0), and
- The cclib computational library (v1.2b).
- OpenBabel and its Python bindings
- The Python Imaging Library (PIL)
QMForge has only been extensively tested on Mac OS X Snow Leopard and Mavericks
Tenderholt, Adam L. QMForge, Version 2.3.2, http://qmforge.sourceforge.net.
Tenderholt, Adam L. "QMForge: A Program to Analyze Quantum Chemistry Calculations", Version 2.3.2, http://qmforge.sourceforge.net.