TY - JOUR

T1 - Reproducibility of calculations on Li species with correlation-consistent basis sets

AU - Mansoori Kermani, Maryam

AU - Truhlar, Donald G.

N1 - Publisher Copyright:
© 2023 Elsevier B.V.

PY - 2023/8/16

Y1 - 2023/8/16

N2 - 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.

AB - 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.

KW - Clusters

KW - Correlation-consistent basis sets

KW - Coupled cluster theory

KW - Density functional theory

KW - Reaction energy

UR - http://www.scopus.com/inward/record.url?scp=85159466647&partnerID=8YFLogxK

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U2 - 10.1016/j.cplett.2023.140575

DO - 10.1016/j.cplett.2023.140575

M3 - Article

AN - SCOPUS:85159466647

SN - 0009-2614

VL - 825

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 140575

ER -