ONIOM
From Wikipedia, the free encyclopedia
The ONIOM (short for 'Our own N-layered Integrated molecular Orbital and Molecular mechanics'[1]) method is a computational approach developed by Keiji Morokuma and co-workers. ONIOM is a hybrid method that enables different ab initio, semi-empirical, or molecular mechanics methods to be applied to different parts of a molecule/system in combination to produce reliable geometry and energy at reduced computational cost.[2][3][4]
The ONIOM computational approach has been found to be particularly useful for modeling biomolecular systems[5] as well as for transition metal complexes and catalysts.[6]