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

MPS-Authors
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Dral,  Pavlo O.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Wu,  Xin
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Spörkel,  Lasse
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Koslowski,  Axel
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Fulltext (public)

acs.jctc.5b01047.pdf
(Publisher version), 2MB

Supplementary Material (public)

ct5b01047_si_001.pdf
(Supplementary material), 7MB

Citation

Dral, P. O., Wu, X., Spörkel, L., Koslowski, A., & Thiel, W. (2016). Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation, 12(3), 1097-1120. doi:10.1021/acs.jctc.5b01047.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002A-0886-2
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.