Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routinely used to identify enantiomers. We present here absorption and CD spectra within the Time-Dependent (TD) B3LYP approx...
| Main Authors: | , , |
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| Format: | Article in Journal/Newspaper |
| Language: | English |
| Published: |
Societa italiana di fisica
2022
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| Subjects: | |
| Online Access: | http://eprints.bice.rm.cnr.it/22064/ http://eprints.bice.rm.cnr.it/22064/1/ncc12480.pdf https://www.sif.it/riviste/sif/ncc/econtents/2022/045/06/article/18 |
| Summary: | Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routinely used to identify enantiomers. We present here absorption and CD spectra within the Time-Dependent (TD) B3LYP approximation in c-GlyPhe, a cyclo-dipeptide containing an aromatic group. Results from codes in localized basis-set (Orca and MolGW) are carefully compared with the novel TDB3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set. |
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