PyMOlyze is a graphical program for analyzing the results of quantum chemistry (DFT) calculations. The following analyses are available for user-defined molecular fragments: Mulliken Population Analysis (MPA), C-squared Population Analysis (SCPA), Overlap Population Analysis, and Mayer's Bond orders. Supported QM packages include Gaussian, ADF, GAMESS (US), GAMESS (UK), and PCGAMESS.
|Operating Systems||OS Independent|
Release Notes: OpenGL 3D rendering was implemented. An atom is highlighted in 3D when choosing an atom or orbital for population analysis. Structural changes can be observed during an optimization. A Cartesian coordinate editor is available for any step of the optimization, with functions for translating or rotating a molecule. Structures can be saved as XYZ, PDB, internal coordinates, or other coordinates. Charge decomposition analysis can be performed using the method developed by Frenking et al. Fragment analysis can be performed to study bonding interactions by determining contributions of fragment MOs to molecular MOs.
Release Notes: 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.
Release Notes: File parsing has been changed to a class-based method instead of a function-based method so that new calculation types could be supported more easily. ADF support has been added (in addition to the previous support for Gaussian and Jaguar). Minor error detection for missing information has been added.
No changes have been submitted for this release.