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Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States

MPS-Authors
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Tuna,  Deniz
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Lu,  You
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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Supplementary Material (public)

ct6b00403_si_001.pdf
(Supplementary material), 7MB

Citation

Tuna, D., Lu, Y., Koslowski, A., & Thiel, W. (2016). Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. Journal of Chemical Theory and Computation, 12(9), 4400-4422. doi:10.1021/acs.jctc.6b00403.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-9C35-F
Abstract
The semiempirical orthogonalization-corrected OMx methods have recently been shown to perform well in extensive ground-state benchmarks. They can also be applied to the computation of electronically excited states when combined with a suitable multireference configuration interaction (MRCI) treatment. We report on a comprehensive evaluation of the performance of the OMx/MRCI methods for electronically excited states. The present benchmarks cover vertical excitation energies, excited-state equilibrium geometries (including an analysis of significant changes between ground- and excited-state geometries), minimum-energy conical intersections, ground- and excited-state zero-point vibrational energies, and 0–0 transition energies for a total of 520 molecular structures and 412 excited states. For comparison, we evaluate the TDDFT/B3LYP method for all benchmark sets, and the CC2, MRCISD, and CASPT2 methods for some of them. We find that the current OMx/MRCI methods perform reasonably well for many of the excited-state properties. However, in comparison to the first-principles methods, there are also a number of shortcomings that should be addressed in future developments.