ArticleJournal of chemical theory and computation2016
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters.
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 38 papers.
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Who cites it
38 citing papers in PubMed.
- Article
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- Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals.Analytical chemistry · 2024Article
- Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method.The journal of physical chemistry. A · 2024Article
- MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows.Journal of chemical theory and computation · 2024Article
- What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm.Journal of chemical theory and computation · 2023Article
- Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics-Molecular Mechanics Studies.Journal of chemical theory and computation · 2023Article
- Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states.The Journal of chemical physics · 2023Article
- An improved parameterization procedure for NDDO-descendant semi-empirical methods.Journal of molecular modeling · 2023Article
- Different timescales during ultrafast stilbene isomerization in the gas and liquid phases revealed using time-resolved photoelectron spectroscopy.Nature chemistry · 2022Article
- Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics.Journal of chemical information and modeling · 2022Article
- Carbon Nanodots from an In Silico Perspective.Chemical reviews · 2022Review
- Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Providing theoretical insight into the role of symmetry in the photoisomerization mechanism of a non-symmetric dithienylethene photoswitch.Physical chemistry chemical physics : PCCP · 2022Article
- The PM6-FGC Method: Improved Corrections for Amines and Amides.Molecules (Basel, Switzerland) · 2022Article
- Artificial intelligence-enhanced quantum chemical method with broad applicability.Nature communications · 2021Article
- Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling.Journal of chemical theory and computation · 2021Article
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the standard MNDO model by explicitly including additional interactions into the Fock matrix in an approximate manner (Pauli repulsion, penetration effects, and core-valence interactions), which yields systematic improvements both for ground-state and excited-state properties. In this Article, we describe the underlying theoretical formalism of the OMx methods and their implementation in full detail, and we report all relevant OMx parameters for hydrogen, carbon, nitrogen, oxygen, and fluorine. For a standard set of mostly organic molecules commonly used in semiempirical method development, the OMx results are found to be superior to those from standard MNDO-type methods. Parametrized Grimme-type dispersion corrections can be added to OM2 and OM3 energies to provide a realistic treatment of noncovalent interaction energies, as demonstrated for the complexes in the S22 and S66×8 test sets.
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Registered trials
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