How to use Avogadro and ORCA for molecular orbital diagrams, spectroscopy and more!
Автор: DrBenChem
Загружено: 2024-09-19
Просмотров: 10921
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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