The mathematical and implementation details of the techniques available in MLatom: A Package for Atomistic Simulations with Machine Learning are reported.
Dr. Pavlo O. Dral
Computer Chemistry
Tag: JCC
How Valid Is the NDDO Approximation?
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.
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