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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26101
|2 doi
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|a eng
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|a Boruah, Abhijit
|e verfasserin
|4 aut
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|a Performance of Range Separated Density Functional in Solvent Continuum
|b Tuning Long-range Hartree-Fock Exchange for Improved Orbital Energies
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|c 2020
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 04.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a DFT
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|a OE
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|a RE
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|a long-range HF exchange
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|a tuned LC functionals
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|a Borpuzari, Manash Protim
|e verfasserin
|4 aut
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|a Kar, Rahul
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 4 vom: 05. Feb., Seite 295-304
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:41
|g year:2020
|g number:4
|g day:05
|g month:02
|g pages:295-304
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|u http://dx.doi.org/10.1002/jcc.26101
|3 Volltext
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