QMForge

About

• Mulliken Population Analysis (MPA)
• C-squared Population Analysis (SCPA)
• Overlap Population Analysis (OPA)
• Mayer's Bond Orders
• Charge Decomposition Analysis (CDA)
• Fragment Analysis

QMForge is the direct descendent of PyMOlyze, which was inspired by the console-based, (originally) Windows-only program AOMix that has features including (and in addition to) those listed above. I initially wrote PyMOlyze because I wanted a user-friendly (ie. graphical) Linux program to do MPA for each molecular orbital of Gaussian calculations. I extended it to handle files from geometry optimizations because I found myself wishing I could translate and rotate the optimized structure and save that as an XYZ file. Now, it has been renamed QMForge, and I use it for almost everything except making molecular orbital pictures and diagrams.

There are still some analyses that QMForge doesn't do, so if it doesn't address your needs, check out AOMix (or shoot me an email and we'll talk).

QMForge has been created using the Python scripting language, the Qt4 toolkit and its python extensions PyQt4, Numeric, and the cclib compuational package parsing library. It has been tested on Windows XP, Windows 2000, and Mac OS X; it should work just as well on any GNU/Linux distribution, although I have not tested it yet.

1. Tenderholt, Adam L. QMForge, Version 2.1, http://qmforge.sourceforge.net.
2. Tenderholt, Adam L. "QMForge: A Program to Analyze Quantum Chemistry Calculations", Version 2.1, http://qmforge.sourceforge.net.
3. Tenderholt, Adam L. QMForge, Version 2.1. Stanford University, Stanford, CA, USA.

Screenshots

The main window with an opened calculation file showing the different analyses available and the new cartesian coordinate editor (Windows)	Mulliken Population Analysis of divinylbenzene (Mac)
The Population Analysis pane, showing selected atoms (Windows)	The main window showing the new optimization viewer

Download/Installation

Windows Version: Download and unzip the file. There should be an executable (QMForge.exe) in the resulting directory.

Mac Version (Universal binary!): Download and open the image. There should be an application bundle which you can drag to your Applications folder.

Sourceforge Project Page

Notes

Bugs and New Features

Changelog

• Name change to QMForge
• ORCA support
• Switch to numpy 1.0.2 and openbabel 2.1.1
• Uses cclib built from the 0.8 branch + unreleased ORCA parser

• Better support for Jaguar if using cclib trunk
• If 6D cartesian functions are used for d orbitals are found, ask and convert to 5D spherical functions
• Add/Remove atoms from the cartesian coordinate editor

• OpenGL 3D rendering
  • Atom is highlighted in 3D when choosing an atom/orbital for population analysis
  • Observe structural changes during an optimization
  • Cartesian coordinate editor (any step of the optimization)
  • Functions for translating or rotating a molecule
    • Center molecule on an atom
    • Rotate molecule so that two atoms are along an axis
    • Rotate moelcule so that three atoms lie in a plane
• Save structures as XYZ, PDB, internal coordinates, etc.
• Charge Decomposition Analysis (using the method developed by Frenking et al.)
• Fragment Analysis to study bonding interactions by determining contributions of fragment MOs to molecular MOs

• Upgraded the interface to Qt4
  • More consistent interface between the three supported platforms
  • Drag and Drop functionality in Windows along with Mac and Linux
  • Minor UI improvements
• Removed DOS support (temporarily)
• Switched to the cclib compuational parsing library
  • Better support for ADF files
  • Support for GAMESS and GAMESS-UK files
  • Calculate Mayer's Bond Orders
  • Speed improvments for the population methods

• Support for ADF output files
• Introduction of classes for parsing calculation types, so extending to another calculation program should be easier
• Better error detection and warnings for wrong job types and missing info

License