Molecular Orbitals in Coordination Complexes - Using ORCA in Inorganic Chemistry (Part One)
I demonstrate how you can use ORCA to simulate a vanadium metal complex ion (hexaaquavanadium (II)) on your home PC to learn more about metal-ligand interactions. This is part of my series in Computational Chemistry for Students and Teachers, in which I demonstrate how you can simulate molecules on your home PC using free software. Software used: IQMol - http://iqmol.org/ ORCA - https://orcaforum.kofo.mpg.de/app.php... Jmol - http://jmol.sourceforge.net/ I've also set up a GitHub repository, containing useful resources: https://github.com/DrBenC/CompChem-for-Students-and-Teachers A reminder on atomic orbitals: https://youtu.be/44nSujs5RLk And my source for sensible functionals: https://doi.org/10.26434/chemrxiv.11888838.v2 Please leave a comment if you found this useful! I am not associated in any way with ORCA or any other software I use in these videos - I am simply an enthusiastic user!