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Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

[Image: see text] The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer...

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Bibliographic Details
Published in:J Chem Theory Comput
Main Authors: Dral, Pavlo O., Wu, Xin, Spörkel, Lasse, Koslowski, Axel, Thiel, Walter
Format: Artigo
Language:Inglês
Published: American Chemical Society 2016
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC4785506/
https://ncbi.nlm.nih.gov/pubmed/26771261
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01047
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