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Tuned range-separated time-dependent density functional theory applied to optical rotation
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Tuned range-separated time-dependent density functional ...
Bibliographic description
| title: | Tuned range-separated time-dependent density functional theory applied to optical rotation |
| author: | Srebro-Hooper Monika  , Autschbach Jochen |
| Journal title: | Journal of Chemical Theory and Computation |
| volume: | 8 |
| issue: | 1 |
| date of publication: | 2012 |
| pages: | 245-256 |
| ISSN: |
1549-9618 |
| eISSN: |
1549-9626 |
| DOI: | |
| notes: | Na publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika. |
| language: | English |
| Journal language: | English |
| abstract in english: | For range-separated hybrid density functionals, the consequences of using system-speci fi c range-separation parameters ( γ ) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for methyloxirane, norbornenone, β -pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The γ parameters are adjusted such that Kohn Sham density functional calculations satisfy the condition ε HOMO ( N ) = IP. For β -pinene, the behavior of the energy as a function of fractional total charge is also tested. For the test set of molecules, comparisons of ORs with available coupled-cluster and experimental data indicate that the γ “ tuning ” leads to improved results for β -pinene and the helicenes and does not do too much harm in other cases. |
| departmental parameterization: | 40 |
| affiliation: | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego |
| type: | journal article |
| subtype: | academic paper |
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