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August 1, 1986Chemical Reviews889 citations

Basis set selection for molecular calculations

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EDErnest R. DavidsonDFDavid Feller

Key Points

  • To evaluate and recommend methods for selecting appropriate basis sets in molecular calculations to enhance accuracy and efficiency.
  • Review of existing literature on basis set selection strategies
  • Evaluation of computational methods in quantum chemistry
  • Comparison of theoretical and practical implementation of basis sets.
  • Identified key factors influencing basis set choice for various molecular systems
  • Established guidelines for selecting optimal basis sets
  • Highlighted the trade-offs between computational cost and accuracy.

Abstract

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTBasis set selection for molecular calculationsErnest R. Davidson and David FellerCite this: Chem. Rev. 1986, 86, 4, 681–696Publication Date (Print):August 1, 1986Publication History Published online1 May 2002Published inissue 1 August 1986https://pubs.acs.org/doi/10.1021/cr00074a002https://doi.org/10.1021/cr00074a002research-articleACS PublicationsRequest reuse permissionsArticle Views7734Altmetric-Citations748LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

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Cite This Study

Davidson et al. (1986) studied this question.

synapsesocial.com/papers/6a0ea1841c5e2d2319f9a2cchttps://doi.org/10.1021/cr00074a002
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