Transition-State Optimization IRC NEB in Windows OS (Orca & Avogadro)

This video shows how you can obtain the transition state energy barrier from "saddle-point" (TS) optimizations with a Windows OS and regular PC. I use a variation of the Nudged Elastic Band (NEB) algorithm for quick IRC calculations. The main programs which I use here are Orca and Avogadro, and all programs are free to download and free to use. Below are the links I refer to in the video.

ORCA (register to access the download files): https://orcaforum.kofo.mpg.de/

Avogadro: https://avogadro.cc/

Tutorial saddlepoint optimization (files all the way to the bottom): https://sites.google.com/site/orcainputlibrary/geometry-optimizations/transition-state-optimizations

Python repository for TS plots script: https://github.com/via9a/neb_visualize

Atom (text editor): https://atom.io/

Git (version control): https://git-scm.com/

Python client: https://www.anaconda.com/products/individual

Видео Transition-State Optimization IRC NEB in Windows OS (Orca & Avogadro) канала Andrew