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.
Dr. Pavlo O. Dral
Computer Chemistry
Tag: JCTC
Benchmark of Semiempirical Methods
What is the best semiempirical method to use for your system? Find out in the most extensive benchmark study.
Details on OMx Methods
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.
Correcting Differences with Machine Learning
Pavlo Dral
Posted in Machine Learning in Chemistry, Method Development, News, Semiempirical Methods
—
1 Comment ↓
In our recent study, we propose using machine learning (ML) to correct differences in properties calculated at two quantum chemical (QC) methods with different accuracy. In the Δ-ML approach ML model is trained on differences between some property calculated at…
Machine Learning of Semiempirical Parameters
Pavlo Dral
Posted in Machine Learning in Chemistry, Method Development, News, Semiempirical Methods
—
No Comments ↓
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…
© 2019
Dr. Pavlo O. Dral
Top