OctaDist Docs
OctaDist: A tool for computing the distortion parameters in coordination complexes.
OctaDist (Octahedral Distortion calculator) is an inorganic chemistry and crystallography program for computing the distortion parameters, such as distance and angle distortions, in coordination complexes. For example, they are used for tracking structural change of the spin-crossover complex when the electronics spin-state changes from low-spin to high-spin, and vice versa. OctaDist can also be used to study other kind of the metal complex such as perovskite and metal-organic framework (MOF).
Official homepage: https://octadist.github.io
Github repository: https://github.com/OctaDist/OctaDist
Program Status
OctaDist is maintained on Github version control system. All versions has been continuously tested using Travis CI. Currently, OctaDist project has two branches: Master (stable) and nightly-build (dev).
Branch |
Version |
Status |
---|---|---|
Master |
3.1.0 |
Active |
Nightly-build |
3.1.1 |
Active |
Note
OctaDist is open-source computer software and freely distributed under The GNU General Public License v3.0.
Tip
This documentation is generated be both user and reference code manuals. For more details, please go to the development page.
Citation
Please cite this project when you use OctaDist for scientific publication.
Ketkaew, R.; Tantirungrotechai, Y.; Harding, P.; Chastanet, G.; Guionneau, P.; Marchivie, M.; Harding, D. J.
OctaDist: A Tool for Calculating Distortion Parameters in Spin Crossover and Coordination Complexes.
Dalton Trans., 2021,50, 1086-1096. https://doi.org/10.1039/D0DT03988H
BibTeX
@article{Ketkaew2021,
doi = {10.1039/d0dt03988h},
url = {https://doi.org/10.1039/d0dt03988h},
year = {2021},
publisher = {Royal Society of Chemistry ({RSC})},
volume = {50},
number = {3},
pages = {1086--1096},
author = {Rangsiman Ketkaew and Yuthana Tantirungrotechai and Phimphaka Harding and Guillaume Chastanet and Philippe Guionneau and Mathieu Marchivie and David J. Harding},
title = {OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes},
journal = {Dalton Transactions}
}
Bug report
For reporting a bug in OctaDist, please submit issues on OctaDist Github issues page. We appreciate all help and contribution in getting program development.
User Documentation
Index, Module Index, Search Page
- Authors:
Rangsiman Ketkaew, Yuthana Tantirungrotechai, David J. Harding, Phimphaka Harding, Mathieu Marchivie
- Version:
3.1.0 of 2024