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Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods
[Image: see text] A fully unsupervised computational protocol is proposed with the aim of obtaining reliable structural properties for molecular bricks of life in the gas phase. The results of the new composite scheme approach spectroscopic accuracy at a moderate cost without any empirical parameter...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10316392/ https://www.ncbi.nlm.nih.gov/pubmed/37342967 http://dx.doi.org/10.1021/acs.jpclett.3c01380 |
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author | Barone, Vincenzo |
author_facet | Barone, Vincenzo |
author_sort | Barone, Vincenzo |
collection | PubMed |
description | [Image: see text] A fully unsupervised computational protocol is proposed with the aim of obtaining reliable structural properties for molecular bricks of life in the gas phase. The results of the new composite scheme approach spectroscopic accuracy at a moderate cost without any empirical parameter in addition to those of the underlying electronic structure method. The whole workflow is fully automated and provides optimized geometries and equilibrium rotational constants. Direct comparison with experimental ground state rotational constants can be performed thanks to the effective computation of vibrational corrections in the framework of second-order vibrational perturbation theory. The results for all the nucleic acid bases and several flexible molecules of biological or medicinal interest show that the accuracy of the new tool is close to that delivered by state-of-the-art composite wave function methods for small semirigid molecules. |
format | Online Article Text |
id | pubmed-10316392 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-103163922023-07-04 Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods Barone, Vincenzo J Phys Chem Lett [Image: see text] A fully unsupervised computational protocol is proposed with the aim of obtaining reliable structural properties for molecular bricks of life in the gas phase. The results of the new composite scheme approach spectroscopic accuracy at a moderate cost without any empirical parameter in addition to those of the underlying electronic structure method. The whole workflow is fully automated and provides optimized geometries and equilibrium rotational constants. Direct comparison with experimental ground state rotational constants can be performed thanks to the effective computation of vibrational corrections in the framework of second-order vibrational perturbation theory. The results for all the nucleic acid bases and several flexible molecules of biological or medicinal interest show that the accuracy of the new tool is close to that delivered by state-of-the-art composite wave function methods for small semirigid molecules. American Chemical Society 2023-06-21 /pmc/articles/PMC10316392/ /pubmed/37342967 http://dx.doi.org/10.1021/acs.jpclett.3c01380 Text en © 2023 The Author. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Barone, Vincenzo Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods |
title | Accuracy Meets
Feasibility for the Structures and
Rotational Constants of the Molecular Bricks of Life: A Joint Venture
of DFT and Wave-Function Methods |
title_full | Accuracy Meets
Feasibility for the Structures and
Rotational Constants of the Molecular Bricks of Life: A Joint Venture
of DFT and Wave-Function Methods |
title_fullStr | Accuracy Meets
Feasibility for the Structures and
Rotational Constants of the Molecular Bricks of Life: A Joint Venture
of DFT and Wave-Function Methods |
title_full_unstemmed | Accuracy Meets
Feasibility for the Structures and
Rotational Constants of the Molecular Bricks of Life: A Joint Venture
of DFT and Wave-Function Methods |
title_short | Accuracy Meets
Feasibility for the Structures and
Rotational Constants of the Molecular Bricks of Life: A Joint Venture
of DFT and Wave-Function Methods |
title_sort | accuracy meets
feasibility for the structures and
rotational constants of the molecular bricks of life: a joint venture
of dft and wave-function methods |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10316392/ https://www.ncbi.nlm.nih.gov/pubmed/37342967 http://dx.doi.org/10.1021/acs.jpclett.3c01380 |
work_keys_str_mv | AT baronevincenzo accuracymeetsfeasibilityforthestructuresandrotationalconstantsofthemolecularbricksoflifeajointventureofdftandwavefunctionmethods |