Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method 
(HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies

Altun, Ahmet; Neese, Frank; Bistoni, Giovanni

doi:10.1021/acs.jctc.1c01295

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Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies

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Altun, Ahmet
Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Neese, Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Bistoni, Giovanni
Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Department of Chemistry, Biology and Biotechnology, University of Perugia;

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Citation

Altun, A., Neese, F., & Bistoni, G. (2022). Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies. Journal of Chemical Theory and Computation, 18(4), 2292-2307. doi:10.1021/acs.jctc.1c01295.

Cite as: https://hdl.handle.net/21.11116/0000-000A-27DD-2

Abstract

The London dispersion (LD)-corrected Hartree–Fock (HF) method (HFLD) is an ab initio approach for the quantification and analysis of noncovalent interactions (NCIs) in large systems that is based on the domain-based local pair natural orbital coupled-cluster (DLPNO-CC) theory. In the original HFLD paper, we discussed the implementation, accuracy, and efficiency of its closed-shell variant. Herein, an extension of this method to open-shell molecular systems is presented. Its accuracy is tested on challenging benchmark sets for NCIs, using CCSD(T) energies at the estimated complete basis set limit as reference. The HFLD scheme was found to be as accurate as the best-performing dispersion-corrected exchange-correlation functionals, while being nonempirical and equally efficient. In addition, it can be combined with the well-established local energy decomposition (LED) for the analysis of NCIs, thus yielding additional physical insights.