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• W2894475855 endingPage "2162" @default.
• W2894475855 startingPage "2153" @default.
• W2894475855 abstract "The computational cost of quantum chemical methods grows rapidly with increasing level of theory and basis set size. At increasing costs, higher accuracies can be reached, forcing a compromise between cost and accuracy for most molecular systems. Heats of reaction, however, are mostly determined by a subset of atoms that experience significant bonding and/or electronic changes. To exploit this fact, the Stepwise Basis Builder (SBB) algorithm selectively adds basis functions to reactive atoms and maintains small basis sets on spectator atoms. This article introduces the SBB algorithm and how it chooses a basis for each atom, predicts calculation errors, and uses these predicted errors to reach target levels of accuracy. Benchmarks show SBB heats of reaction and activation barriers converge to values consistent with higher‐quality calculations using a greatly reduced number of basis functions. © 2018 Wiley Periodicals, Inc." @default.
• W2894475855 created "2018-10-05" @default.
• W2894475855 creator A5042777510 @default.
• W2894475855 creator A5084491795 @default.
• W2894475855 date "2018-09-21" @default.
• W2894475855 modified "2023-09-27" @default.
• W2894475855 title "Stepwise basis set selection" @default.
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• W2894475855 doi "https://doi.org/10.1002/jcc.25363" @default.

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