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...
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ftdatacite:10.48550/arxiv.2202.12702 2023-12-31T10:21:44+01:00 Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ... Molteni, Elena Mattioli, Giuseppe Sangalli, Davide 2022 https://dx.doi.org/10.48550/arxiv.2202.12702 https://arxiv.org/abs/2202.12702 unknown arXiv https://dx.doi.org/10.1393/ncc/i2022-22175-7 arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ Chemical Physics physics.chem-ph FOS Physical sciences ScholarlyArticle Text article-journal Article 2022 ftdatacite https://doi.org/10.48550/arxiv.2202.1270210.1393/ncc/i2022-22175-7 2023-12-01T11:23:35Z 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 TD-B3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set. ... : 5 pages, 2 figures ... Text Orca DataCite Metadata Store (German National Library of Science and Technology) |
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DataCite Metadata Store (German National Library of Science and Technology) |
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topic |
Chemical Physics physics.chem-ph FOS Physical sciences |
spellingShingle |
Chemical Physics physics.chem-ph FOS Physical sciences Molteni, Elena Mattioli, Giuseppe Sangalli, Davide Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ... |
topic_facet |
Chemical Physics physics.chem-ph FOS Physical sciences |
description |
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 TD-B3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set. ... : 5 pages, 2 figures ... |
format |
Text |
author |
Molteni, Elena Mattioli, Giuseppe Sangalli, Davide |
author_facet |
Molteni, Elena Mattioli, Giuseppe Sangalli, Davide |
author_sort |
Molteni, Elena |
title |
Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ... |
title_short |
Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ... |
title_full |
Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ... |
title_fullStr |
Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ... |
title_full_unstemmed |
Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ... |
title_sort |
ab initio circular dichroism with the yambo code: beyond the independent particle approximation ... |
publisher |
arXiv |
publishDate |
2022 |
url |
https://dx.doi.org/10.48550/arxiv.2202.12702 https://arxiv.org/abs/2202.12702 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://dx.doi.org/10.1393/ncc/i2022-22175-7 |
op_rights |
arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ |
op_doi |
https://doi.org/10.48550/arxiv.2202.1270210.1393/ncc/i2022-22175-7 |
_version_ |
1786832649076080640 |