Features
Structural distortion analysis
Determination of regular, irregular distorted, very distorted, and non-octahedral octahedral complexes
- Calculation of octahedral distortion parameters
Mean distance: \(d_{mean}\)
Distance distortion: \(\zeta\)
Angle distortion: \(\Sigma\)
Torsional distortion: \(\Theta\)
Tilting distortion parameter: \(\Delta\)
Molecular visualizations
3D modelling of complex
Display of eight faces of octahedron
Atomic orthogonal projection and projection plane
Twisting triangular faces
Molecular superposition (Overlay)
Tools and Utilities
Structural parameters
Surface area
Scripting Run supported
Relationship plot between parameters
Least-squares plane of selected ligand atoms
Jahn-Teller distortion parameters
Root-mean-square deviation of atomic positions (RMSD)
Capabilities
Cross-platform for both 32-bit and 64-bit systems
Graphical user interface (GUI)
Command line interface (CLI)
User-friendly interactive scripting code
User-adjustable program setting
Simple and flexible processes of use
On top of huge and complicated complexes
Support for several output of computational chemistry software, including Gaussian, Q-Chem, ORCA, and NWChem
Architectures
Python-based program binding to Tkinter GUI toolkit and tested on PyCharm (Community Edition)
Encapsulation of data, variable, and function as Class/Object.