NDDO – Dral's Group

Next Step: TB-SEMO Methods?

By Pavlo Dral Posted on April 25, 2019 Posted in Method Development, Semiempirical Methods 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.

How Valid Is the NDDO Approximation?

By Pavlo Dral Posted on December 14, 2018 Posted in Method Development, News, Semiempirical Methods 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.

Tag: NDDO

Next Step: TB-SEMO Methods?

How Valid Is the NDDO Approximation?