Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules - Archive ouverte HAL Access content directly
Journal Articles Journal of Chemical Theory and Computation Year : 2018

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

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Abstract

We present the parametrization and benchmark of long-range corrected second-order density functional tight binding (DFTB), LC-DFTB2, for organic and biological molecules. The LC-DFTB2 model not only improves fundamental orbital energy gaps but also ameliorates the DFT self-interaction error and overpolarization problem, and further improves charge-transfer excited states significantly. Electronic parameters for the construction of the DFTB2 Hamiltonian as well as repulsive potentials were optimized for molecules containing C, H, N, and O chemical elements. We use a semiautomatic parametrization scheme based on a genetic algorithm. With the new parameters, LC-DFTB2 describes geometries and vibrational frequencies of organic molecules similarly well as third-order DFTB3/3OB, the de facto standard parametrization based on a GGA functional. LC-DFTB2 performs well also for atomization and reaction energies, however, slightly less satisfactorily than DFTB3/3OB.

Dates and versions

hal-02289867 , version 1 (17-09-2019)

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Cite

V. Q. Vuong, J. A. Kuriappan, M. Kubillus, J. J. Kranz, T. Mast, et al.. Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules. Journal of Chemical Theory and Computation, 2018, 14 (1), pp.115-125. ⟨10.1021/acs.jctc.7b00947⟩. ⟨hal-02289867⟩
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