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.