PyMOlyze 1.5.2 review

PyMOlyze project can analyze the results of quantum chemistry (DFT) calculations

License: GPL (GNU General Public License) File size: 0K Developer: Adam Tenderholt

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PyMOlyze project can analyze the results of quantum chemistry (DFT) calculations. Gaussian 03 and Jaguar 6.0 files are supported.

The following analyses are available for user-defined molecular fragments:

Mulliken Population Analysis (MPA)
C-squared Population Analysis (SCPA)
Density of States (DOS) plots
Overlap Population Analysis
Overlap Population DOS

PyMOlyze was inspired by AOMix, which is a console-based, Windows-only program that has features including (and in addition to) those listed above. I wrote PyMOlyze because I wanted a user-friendly Linux program to do MPA for each molecular orbital of Gaussian calculations. If PyMOlyze doesn't address your needs, check out AOMix (or shoot me an email and we'll talk).

Python, the python extensions to Qt and Qwt (PyQt and PyQwt), and some C++ functions (for speed optimizations) were used to create PyMOlyze; therefore it should run on pretty much any modern platform with minor modifications. It has only been tested on Windows XP, Windows 2000, and Gentoo Linux, but there is no reason for it not to be supported on any platform with python, PyQt, and PyQwt available.

What's New in This Release:
The interface has been switched to Qt4.
This release uses the cclib parser library.
It has support for GAMESS, GAMESS-UK, and PCGAMESS, improved ADF support, Mayer's Bond Orders, and speed improvements in MPA, CSPA, and OPA methods.
Jaguar support has been temporarily removed.
There are minor interface improvements.
Density of States has been temporarily removed.
There is a fully drag and drop interface on all three platforms.