Reproducibility of calculations on Li species with correlation-consistent basis sets

Maryam Mansoori Kermani, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

We have found that two different basis set series, both labeled cc-pVxZ, are widely available and widely used for calculation on Li compounds such that calculations that should be the same are different, causing a reproducibility problem. Here we study the magnitude of the disagreement of these nominally-the-same basis sets for wave function and density functional calculations of Li clusters. We find deviations among the basis sets of as large as 22 millihartrees. In most cases one obtains lower energies with the noncanonical choices. Therefore, it is important to specify which version of the basis set is used for calculations.

Original languageEnglish (US)
Article number140575
JournalChemical Physics Letters
Volume825
DOIs
StatePublished - Aug 16 2023

Bibliographical note

Publisher Copyright:
© 2023 Elsevier B.V.

Keywords

  • Clusters
  • Correlation-consistent basis sets
  • Coupled cluster theory
  • Density functional theory
  • Reaction energy

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