Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional
Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional
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DOI | Resolve DOI: https://doi.org/10.1021/jz5010939 |
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Format | Text, Article |
Subject | density functional theory; ionization energy; optimal tuning; range-separated hybrid functionals; structural optimization; zero-point energy |
Abstract | |
Publication date | 2014-08-07 |
Publisher | American Chemical Society |
In | |
Language | English |
Peer reviewed | Yes |
NRC publication | This is a non-NRC publication"Non-NRC publications" are publications authored by NRC employees prior to their employment by NRC. |
NPARC number | 23003154 |
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Record identifier | b4354087-b275-4f95-bd13-295106a04672 |
Record created | 2018-05-02 |
Record modified | 2020-05-30 |
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