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Hapka M, Pernal K, Gritsenko OV. Molecular multibond dissociation with small complete active space augmented by correlation density functionals. J Chem Phys. 2020;152(20):204118doi: 10.1063/5.0009253.
Hapka, M., Pernal, K., & Gritsenko, O. V. (2020). Molecular multibond dissociation with small complete active space augmented by correlation density functionals. The Journal of chemical physics, 152(20), 204118. https://doi.org/10.1063/5.0009253
Hapka, Michał, et al. "Molecular multibond dissociation with small complete active space augmented by correlation density functionals." The Journal of chemical physics vol. 152,20 (2020): 204118. doi: https://doi.org/10.1063/5.0009253
Hapka M, Pernal K, Gritsenko OV. Molecular multibond dissociation with small complete active space augmented by correlation density functionals. J Chem Phys. 2020 May 29;152(20):204118. doi: 10.1063/5.0009253. PMID: 32486680.
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J Chem Phys. 2020 May 29;152(20):204118. doi: 10.1063/5.0009253.

Molecular multibond dissociation with small complete active space augmented by correlation density functionals.

The Journal of chemical physics

Michał Hapka, Katarzyna Pernal, Oleg V Gritsenko

Affiliations

  1. Institute of Physics, Lodz University of Technology, PL-90-924 Lodz, Poland.

PMID: 32486680 DOI: 10.1063/5.0009253

Abstract

Molecular multibond dissociation displays a variety of electron correlation effects posing a challenge for theoretical description. We propose a CASΠ(M)DFT approach, which includes these effects in an efficient way by combining the complete active space self-consistent field method with density functional theory (DFT). Within CASΠ(M)DFT, a small complete active space (CAS) accounts for the long-range intrabond and middle-range interbond nondynamic correlation in the stretched bonds. The common short-range dynamic correlation is calculated with the Lee-Yang-Parr (LYP) correlation DFT functional corrected for the suppression of dynamic correlation with nondynamic correlation. The remaining middle-range interbond dynamic correlation is evaluated with the modified LYP functional of the bond densities. As a result, CASΠ(M)DFT potential energy curves (PECs) calculated in the relatively small triple-zeta basis closely reproduce the benchmark complete basis set PECs for the following prototype multibonded molecules: N

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