D3 – Dr. Pavlo O. Dral

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Benchmark of Semiempirical Methods

Posted on January 30, 2016 by

Pavlo Dral Posted in Method Development, News — No Comments ↓

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

Tagged with: D3, dispersion interaction, JCTC, OMx, SQC

Details on OMx Methods

Posted on January 17, 2016 by

Pavlo Dral Posted in Method Development, News, Semiempirical Methods — 2 Comments ↓

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

Tagged with: D3, dispersion interaction, JCTC, OMx, SQC

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