:OctaDist

The following are the main features{{cite web|url=https://octadist.github.io/features.html|title=OctaDist features|website=octadist.github.io/features.html}} of the latest version of OctaDist:

• Structural distortion analysis
• Determination of regular and irregular distorted octahedral molecular geometry
• Octahedral distortion parameters{{cite journal |last1=Buron-Le Cointe |first1=M. |last2=H´ebert |first2=J. |last3=Bald´e |first3=C. |last4=Moisan |first4=N. |last5=Toupet |first5=L. |last6=Guionneau |first6=P. |last7=L´etard |first7=J. F. |last8=Freysz |first8=E. |last9=Cailleau |first9=H. |last10=Collet |first10=E. |title=Intermolecular control of thermoswitching and photoswitching phenomena in two spin-crossover polymorphs |journal=Physical Review B |date=1 February 2012 |volume=85 |issue=6 |page=064114 |doi=10.1103/PhysRevB.85.064114 |bibcode=2012PhRvB..85f4114B |url=https://hal.archives-ouvertes.fr/hal-00673256/file/BuronLeCointePRB2012.pdf }}{{cite journal |last1=McCusker |first1=J. K. |last2=Rheingold |first2=A. L. |last3=Hendrickson |first3=D. N. |title=Variable-Temperature Studies of Laser-Initiated 5T2 f 1A1 Intersystem Crossing in Spin-Crossover Complexes: Empirical Correlations between Activation Parameters and Ligand Structure in a Series of Polypyridyl Ferrous Complexes |journal=Inorganic Chemistry |date=27 March 1996 |volume=35 |issue=7 |pages=2100–2112 |doi=10.1021/ic9507880 }}{{cite journal |last1=Marchivie |first1=M. |last2=Guionneau |first2=P. |last3=LeÂtard |first3=J.-F. |last4=Chasseau |first4=D. |title=Photo-induced spin-transition: the role of the iron(II) environment distortion |journal=Acta Crystallographica Section B |date=2005 |volume=61 |issue=Pt 1 |pages=25–8 |doi=10.1107/S0108768104029751 |pmid=15659854 }}
• Volume of the octahedron
• Tilting distortion parameter for perovskite complex{{cite journal |last1=Alonso |first1=J. A. |last2=Martı´nez-Lope |first2=M. J. |last3=Casais |first3=M. T. |last4=Ferna´ndez-Dı´az |first4=M. T. |title=Evolution of the Jahn–Teller Distortion of MnO6 Octahedra in RMnO3 Perovskites (R ) Pr, Nd, Dy, Tb, Ho, Er, Y): A Neutron Diffraction Study |journal=Inorganic Chemistry |date=11 February 2000 |volume=39 |issue=5 |pages=917–923 |doi=10.1021/ic990921e |pmid=12526369 }}
• Molecular graphics
• 3D modelling of complex
• Display of the eight faces of octahedron
• Atomic orthogonal projection and projection plane
• Twisting triangular faces
• Molecular superposition (Overlay)
• Other utilities
• Scripting language
• Surface area of the faces of octahedron
• Jahn–Teller distortion parameters{{cite journal |last1=Holland |first1=J. M. |last2=McAllister |first2=J. A. |last3=Kilner |first3=C. A. |last4=Thornton-Pett |first4=M. |last5=Bridgeman |first5=A. J. |last6=Halcrow |first6=M. A. |title=Stereochemical effects on the spin-state transition shown by salts of [FeL2 ]2ⴙ [L ⴝ 2,6-di(pyrazol-1-yl)pyridine] |journal=Journal of the Chemical Society, Dalton Transactions |date=28 January 2002 |pages=548–554 |doi=10.1039/B108468M }}
• Root-mean-square deviation of atomic positions

• Simple and flexible processes of use
• 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
• On top of huge and complicated complexes
• Support for several outputs of computational chemistry software, including Gaussian, Q-Chem, ORCA, and NWChem

• List of quantum chemistry and solid-state physics software

{{Reflist}}

• [https://octadist.github.io OctaDist official website]
• [https://github.com/octadist OctaDist at Github repository]
• [https://pypi.org/project/octadist/ OctaDist PyPI package]
• [https://www.iucr.org/resources/other-directories/software/octadist OctaDist at IUCr software archive]

{{Chemistry software}}

Category:Computational chemistry software

Category:Crystallography software

Category:Free science software

Category:2019 software