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MM FF level of theory allows for large scale computation of geometric structure information up to millions of atoms. The chemical accuracy, however, greatly dependent on the quality of the empirical parameters and the mathematical form of potential energy functions.
The fastest quantum chemical methods allows us to treat chemical systems with tens of thousands of atoms at a reasonable chemical accuracy and affordable computational cost. In the case of limitations in both geometric and electronic structure, we can always turn to the adjustable parameter sets and push the boundaries that this level of theory may provide.
The ab initio level of theory can provide the highest chemical accuracy: however, at a drastically increased computational cost. The typical size of a chemical system that can be treated at this level is at most a few hundreds of atoms. When chemical accuracy is of critical value (bond breaking/formation, redox state change, proton transfers, etc.} there is no better method than “first-principle” theory.
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Last updated: May 5, 2020