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Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

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Tag: NDDO

Method Development, Semiempirical Methods

Next Step: TB-SEMO Methods?

Pavlo Dral Apr 25, 2019 Tagged with JMM, JMolModel, NDDO, OM2, SQC

Johannes Margraf and I have published our perspective on what semiempirical molecular orbital (SEMO) methods are and should be approximating in the article[1] dedicated to the 70th birthday of our PhD supervisor Tim Clark.

Method Development, News, Semiempirical Methods

How Valid Is the NDDO Approximation?

Pavlo Dral Dec 14, 2018 Tagged with Big Data, JCC, NDDO, OMx, SQC

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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