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TAO-DFT with the Polarizable Continuum Model
Version 1
: Received: 22 April 2023 / Approved: 24 April 2023 / Online: 24 April 2023 (10:59:26 CEST)
A peer-reviewed article of this Preprint also exists.
Seenithurai, S.; Chai, J.-D. TAO-DFT with the Polarizable Continuum Model. Nanomaterials 2023, 13, 1593. Seenithurai, S.; Chai, J.-D. TAO-DFT with the Polarizable Continuum Model. Nanomaterials 2023, 13, 1593.
Abstract
For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally-assisted-occupation density functional theory (TAO-DFT) has been recently found to outperform the widely used Kohn-Sham density functional theory, when the conventional exchange-correlation energy functionals are employed. Aiming to explore solvation effects on the ground-state properties of nanomolecules with multi-reference character at a minimal computational cost, we combine TAO-DFT with the polarizable continuum model (PCM). To show its usefulness, TAO-DFT-based PCM (TAO-PCM) is employed to study the electronic properties of linear acenes in three different solvents (toluene, chlorobenzene, and water). According to TAO-PCM, in the presence of these solvents, the smaller acenes should have nonradical nature, and the larger acenes should have increasing polyradical nature, showing remarkable similarities to the past findings in the gas phase.
Keywords
TAO-DFT; Polarizable Continuum Model; multi-reference character
Subject
Physical Sciences, Chemical Physics
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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