Content notice: this post discusses the history and chemistry that was occurring within the context of the invention of some of the worst chemical agents of World Wars I & II, but doesn’t go into detail. It also mentions a suicide, deaths in an industrial accident, bombing campaigns, and indefinite detention of migrants.
in Guide on Active-space, Casscf, Multiconfigurational, Electronic-structure, Conical, Intersection
📖 10 min read • Input examples for Gaussian multiconfigurational conical intersection searches
This post is adapted straight from myPhD Thesis, and deals with the struggle of creating a workable active space for multiconfigurational calculations.
📖 15 min read • Computational chemistry methods for beginners
This post is adapted straight from myPhD Thesis, and is intended as a primer for beginner computational chemists. Thanks goes out to Dr Laura McKemmish, whose notes on compchem for undergraduates is the urtext for this guide.
