Avogadro with ORCA Tutorial: PES Scan

Описание к видео Avogadro with ORCA Tutorial: PES Scan

ORCA : POTENTIAL ENERGY SCAN CALCULATION

- OPTIMIZE EACH REACTANT SEPARATELY

- PUT TOGETHER IN AVOGARO

- USE DUMMY ATOMS TO SETUP THE ENERGY SCAN

- VIZUALISE THE PROGRESS IN AVOGADRO

Link to GitHub for scripts: https://github.com/Ianiusha/Uselfuls_...

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