ArticleJournal of chemical theory and computation2016
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.
Article in Journal of chemical theory and computation, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed.
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- A Near Black Box Parameter Optimizer for NDDO-Descendant Semiempirical Methods: Demonstrations for MNDO and AM1.The journal of physical chemistry. A · 2026Article
- Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations.Journal of chemical theory and computation · 2025Article
- Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models.Journal of chemical theory and computation · 2025Article
- Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins.Molecules (Basel, Switzerland) · 2023Article
- Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states.The Journal of chemical physics · 2023Article
- Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion.Nature communications · 2022Article
- Artificial intelligence-enhanced quantum chemical method with broad applicability.Nature communications · 2021Article
- Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.Chemical reviews · 2021Article
- Quantum Chemistry Calculations for Metabolomics.Chemical reviews · 2021Review
- Molecular relaxation dynamics and self-association of dexamethasone sodium phosphate solutions.Chemicke zvesti · 2021Article
- EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics.Journal of molecular modeling · 2020Article
- Insights into the Binding Recognition and Susceptibility of Tofacitinib toward Janus Kinases.ACS omega · 2020Article
- Analysis of Density Functional Tight Binding with Natural Bonding Orbitals.The journal of physical chemistry. A · 2019Article
- Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4.The journal of physical chemistry. A · 2019Article
- CRISPR-suppressor scanning reveals a nonenzymatic role of LSD1 in AML.Nature chemical biology · 2019Article
- What is semiempirical molecular orbital theory approximating?Journal of molecular modeling · 2019Article
- Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections.Journal of chemical theory and computation · 2019Article
- Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model.Journal of computational chemistry · 2019Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets.
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