back to homepage

Features

---

Structural distortion analysis

• Determination of regular, irregular distorted, very distorted, and non-octahedral octahedral complexes
• Calculation of octahedral distortion parameters
  • Mean distance: <D>
  • Distance distortion:
  • Angle distortion:
  • Torsional distortion:
• Tilting distortion parameter:

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.

back to homepage