Performance of Range Separated Density Functional in Solvent Continuum : Tuning Long-range Hartree-Fock Exchange for Improved Orbital Energies
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 41(2020), 4 vom: 05. Feb., Seite 295-304 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article DFT OE RE long-range HF exchange tuned LC functionals |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. Performance of the density functionals mainly depends on the proper approximation of exchange-correlation functionals. Modification of various parameters of such functionals, according to the demand of the system, has brought their accuracy level to a new height. Recent reports highlight that Long-range Corrected (LC) functionals are not encouraging in reproducing orbital energies in solvent. Therefore, in this article, we have proposed a tuning scheme for the LC functional for improved orbital energies. In this scheme, the optimized long-range HF exchange and the dielectric constant of the medium are included to modify the form of functionals. The proposed tuning is tested over a set of 103 molecules from IP131 database and fifteen solvent dielectrics. The tuned range separated functionals reproduce orbital eigenvalues in solvent continuum with good accuracy. More importantly, there is a consistency in the error for the tuned functional across the solvent media. © 2019 Wiley Periodicals, Inc |
|---|---|
| Beschreibung: | Date Revised 04.03.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26101 |