OMx methods have once again been shown to give as accurate results as DFT methods, but substantially faster. The OM2 method has outperformed other semi-empirical methods and has essentially the same accuracy as BLYP for the distribution coefficient part of…
Tagged with: DFT
What is the best semiempirical method to use for your system? Find out in the most extensive benchmark study.
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.
We propose using machine learning (ML) for improving semiempirical Hamiltonian. Given sufficiently large training set ML can be used to correct parameters of semiempirical quantum chemical (SQC) method individually for any target molecule. Such automatic parametrization technique (APT) stands in…
Tagged with: APT
Did you know that the reactivity of alkyl radicals towards H-abstraction is related to their electron accepting properties? And that alkyl cations are much more reactive than alkyl radicals for the same reason? The same tool that clearly visualizes these…