Multireference calculations on bond dissociation and biradical polycyclic aromatic hydrocarbons as guidance for fractional occupation number weighted density analysis in DFT calculations.
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| Title: | Multireference calculations on bond dissociation and biradical polycyclic aromatic hydrocarbons as guidance for fractional occupation number weighted density analysis in DFT calculations. |
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| Authors: | Carvalho, Jhonatas R.1 (AUTHOR), Nieman, Reed1 (AUTHOR), Kertesz, Miklos2 (AUTHOR), Aquino, Adelia J. A.3 (AUTHOR), Hansen, Andreas4 (AUTHOR) hansen@thch.uni-bonn.de, Lischka, Hans1 (AUTHOR) Hans.Lischka@ttu.edu |
| Source: | Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Oct2024, Vol. 143 Issue 10, p1-12. 12p. |
| Database: | Academic Search Ultimate |
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| ISSN: | 1432881X |
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| DOI: | 10.1007/s00214-024-03143-8 |
