: TAO (A Toolkit to Assist ONIOM Calculations) is a toolkit to assist ONIOM calculations of biochemical systems. It contains a set of tools to facilitate QM/MM calculation using the ONIOM method in Gaussian. Download TAO package
and tutorial files
. TAO package tutorial.
Reference: Tao, P.; Schlegel, H. B. “A Toolkit to Assist ONIOM Calculations”, J. Comput. Chem. 2010, 31, 2363-2369. DOI: 10.1002/jcc.21524