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Pseudopotential-Fragment Spectroscopy for Organic Molecules and Carbon Allotropes
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  • Alexander Punter,
  • Paola Nava,
  • Yannick CarissanOrcid
Alexander Punter
Université d'Aix-Marseille
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Paola Nava
Aix-Marseille Université
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Yannick Carissan
Orcid
Institut des Sciences Moleculaires de Marseille
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Peer review status:ACCEPTED

27 Nov 2019Submitted to International Journal of Quantum Chemistry
27 Nov 2019Submission Checks Completed
27 Nov 2019Assigned to Editor
27 Nov 2019Reviewer(s) Assigned
23 Dec 2019Review(s) Completed, Editorial Evaluation Pending
08 Jan 2020Editorial Decision: Revise Minor
15 Jan 20201st Revision Received
20 Jan 2020Submission Checks Completed
20 Jan 2020Assigned to Editor
27 Jan 2020Reviewer(s) Assigned
29 Jan 2020Review(s) Completed, Editorial Evaluation Pending
29 Jan 2020Editorial Decision: Accept

Abstract

Building on a previous work, pseudopotential sets are developed and tested for a variety of \(sp^2\) and \(sp^3\) carbon fragments. These fragments contain only one or two explicit protons and electrons, and make use of non-atom-centred potentials. They are tested with Density Functional Theory calculations in a selection of chemical environments in which several physical characteristics, including orbital and first ionisation energies, are found to be well-reproduced. They are then employed in the reproduction of molecular absorption spectra for large organic molecules and carbon allotropes, and are found to recreate both absorption and ECD spectra to a high accuracy. They are also found significantly to increase the computational efficiency of TDDFT calculations in which they are used.