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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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Autor principal: Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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.
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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
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