Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Theoreticians and experimentalists should work together more closely to establish reliable rankings and benchmarks for quantum chemical methods. Comparison to carefully designed experimental benchmark data should be a priority. Guidelines to improve the situation for experiments and calculations are...

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Detalles Bibliográficos
Autores principales: Mata, Ricardo A., Suhm, Martin A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Essays
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5582598/
https://www.ncbi.nlm.nih.gov/pubmed/28452424
http://dx.doi.org/10.1002/anie.201611308
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author Mata, Ricardo A.
Suhm, Martin A.
author_facet Mata, Ricardo A.
Suhm, Martin A.
author_sort Mata, Ricardo A.
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description Theoreticians and experimentalists should work together more closely to establish reliable rankings and benchmarks for quantum chemical methods. Comparison to carefully designed experimental benchmark data should be a priority. Guidelines to improve the situation for experiments and calculations are proposed.[Image: see text]
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spelling pubmed-55825982017-09-19 Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction? Mata, Ricardo A. Suhm, Martin A. Angew Chem Int Ed Engl Essays Theoreticians and experimentalists should work together more closely to establish reliable rankings and benchmarks for quantum chemical methods. Comparison to carefully designed experimental benchmark data should be a priority. Guidelines to improve the situation for experiments and calculations are proposed.[Image: see text] John Wiley and Sons Inc. 2017-04-28 2017-09-04 /pmc/articles/PMC5582598/ /pubmed/28452424 http://dx.doi.org/10.1002/anie.201611308 Text en © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial (http://creativecommons.org/licenses/by-nc/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
spellingShingle Essays
Mata, Ricardo A.
Suhm, Martin A.
Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
title Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
title_full Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
title_fullStr Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
title_full_unstemmed Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
title_short Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
title_sort benchmarking quantum chemical methods: are we heading in the right direction?
topic Essays
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5582598/
https://www.ncbi.nlm.nih.gov/pubmed/28452424
http://dx.doi.org/10.1002/anie.201611308
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