Toolkit Packages
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TAO: 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