For Publishers
DiscoveryMetadataPeer reviewHostingPublishing
For Researchers
JoinPublishReviewCollect
Register
Blog
About
Search
Advanced search
My ScienceOpen
Search
For Publishers
For Researchers
Blog
About
25
views
90
references
 Top references
cited by
34
    
0 reviews
 Review
0
comments
 Comment
0
recommends
+1 Recommend
0 collections
    0
    shares
      3
      similar
       All similar
      • Record: found
      • Abstract: found
      • Article: found
      Is Open Access

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

      review-article

      Read this article at

      ScienceOpenPublisherPMC
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          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.

          Related collections

          Most cited references90

          • Record: found
          • Abstract: not found
          • Article: not found

          The Structure of Scientific Revolutions.

          T. S Kuhn, Thomas Kuhn, T.S. KUHN … (1962)
          Article 0 comments Cited 113 times – based on 0 reviews     Review now
            Bookmark
            • Record: found
            • Abstract: found
            • Article: not found

            General performance of density functionals.

            Pedro Fernandes, Maria João Ramos Pereira, Andre L S Sousa (2007)
            The density functional theory (DFT) foundations date from the 1920s with the work of Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s, and particularly with the appearance of the B3LYP functional in the early 1990s, that the widespread application of DFT has become a reality. DFT is less computationally demanding than other computational methods with a similar accuracy, being able to include electron correlation in the calculations at a fraction of time of post-Hartree-Fock methodologies. In this review we provide a brief outline of the density functional theory and of the historic development of the field, focusing later on the several types of density functionals currently available, and finishing with a detailed analysis of the performance of DFT across a wide range of chemical properties and system types, reviewed from the most recent benchmarking studies, which encompass several well-established density functionals together with the most recent efforts in the field. Globally, an overall picture of the level of performance of the plethora of currently available density functionals for each chemical property is drawn, with particular attention being dedicated to the relative performance of the popular B3LYP density functional.
            Article 0 comments Cited 110 times – based on 0 reviews     Review now
              Bookmark
              • Record: found
              • Abstract: found
              • Article: not found

              Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit?

              Jan Řezáč, Pavel Hobza (2013)
              We have quantified the effects of approximations usually made even in accurate CCSD(T)/CBS calculations of noncovalent interactions, often considered as the "gold standard" of computational chemistry. We have investigated the effect of excitation series truncation, frozen core approximation, and relativistic effects in a set of 24 model complexes. The final CCSD(T) results at the complete basis set limit with corrections to these approximations are the most accurate estimate of the true interaction energies in noncovalent complexes available. The average error due to these approximations was found to be about 1.5% of the interaction energy.
              Article 0 comments Cited 92 times – based on 0 reviews     Review now
                Bookmark
                All references

                Author and article information

                Contributors
                Dr. Ricardo A. Mata:
                ORCID: http://orcid.org/0000-0002-2720-3364
                rmata@gwdg.de
                Dr. Martin A. Suhm:
                ORCID: http://orcid.org/0000-0001-8841-7705
                msuhm@gwdg.de
                Journal
                Journal ID (nlm-ta): Angew Chem Int Ed Engl
                Journal ID (iso-abbrev): Angew. Chem. Int. Ed. Engl
                Journal ID (doi): 10.1002/(ISSN)1521-3773
                Journal ID (publisher-id): ANIE
                Title: Angewandte Chemie (International Ed. in English)
                Publisher: John Wiley and Sons Inc. (Hoboken )
                ISSN (Print): 1433-7851
                ISSN (Electronic): 1521-3773
                Publication date (Electronic): 28 April 2017
                Publication date (Print): 04 September 2017
                Volume: 56
                Issue: 37 , Jubilee Issue 150 Years of the GDCh ( doiID: 10.1002/anie.v56.37 )
                Pages: 11011-11018
                Affiliations
                [ 1 ] Institut für Physikalische Chemie Universität Göttingen Tammannstrasse 6 37077 Göttingen Germany
                Author information
                http://orcid.org/0000-0002-2720-3364
                http://orcid.org/0000-0001-8841-7705
                Article
                Publisher ID: ANIE201611308
                DOI: 10.1002/anie.201611308
                PMC ID: 5582598
                PubMed ID: 28452424
                SO-VID: 3efcbcef-b709-4b03-a5f0-71038bd39906
                Copyright © © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
                License:

                This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.

                History
                Date received : 21 November 2016
                Date revision received : 20 December 2016
                Page count
                Figures: 5, Tables: 0, References: 89, Pages: 8, Words: 0
                Funding
                Funded by: Stiftung der Georg-August-Universität Göttingen
                Categories
                Subject: Essay
                Subject: Essays
                Subject: Quantum Chemical Methodology
                Custom metadata
                source-schema-version-number 2.0
                component-id anie201611308
                cover-date September 4, 2017
                details-of-publishers-convertor Converter:WILEY_ML3GV2_TO_NLMPMC version:5.1.9 mode:remove_FC converted:04.09.2017

                ScienceOpen disciplines: Chemistry
                Keywords: benchmarking,experiments,quantum chemistry,theory
                Data availability:
                ScienceOpen disciplines: Chemistry
                Keywords: benchmarking, experiments, quantum chemistry, theory

                Comments

                Comment on this article

                scite_

                Similar content3

                See all similar

                Cited by33

                See all cited by