How to use Avogadro and ORCA for molecular orbital diagrams, spectroscopy and more!
I show you an up-to-date guide on using Avogadro and ORCA to simulate an organic molecule. Step-by-step guide on computation chemistry and quantum chemistry, including how to simulate infrared spectra, UV-vis absorption spectra, molecular orbital visualisation, and molecular vibrations. Follow along with your own molecules! You'll need the following software: ORCA: https://orcaforum.kofo.mpg.de/app.php... (requires account, free for educational/academic use) Avogadro: https://avogadro.cc/ JMOL: https://jmol.sourceforge.net/ You may also want graphing software to visualise the spectra, I recommend LibreOffice (easy) or Python (harder) as free options. Please note I am not affiliated with or sponsored by these software projects, I'm just a huge fan!
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