Macs in Chemistry

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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)
  • simplejson

fragment_assignment

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.

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