Tag: OMx

We have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent and accurate than other existing methods of this type.

Tagged with: , , , , , , ,

We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms the basis for most modern semiempirical quantum chemical methods.

Tagged with: , , , ,

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 …

OMx Methods Score Well in Set from SAMPL5 Challenge Read More »

Tagged with: , , , ,

What is the best semiempirical method to use for your system? Find out in the most extensive benchmark study.

Tagged with: , , , ,

Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.

Tagged with: , , , ,