Understanding DFT calculations of weak interactions: Density-corrected density functional theory

Hansol Park, Yeil Kim, Eunji Sim

Research output: Contribution to journalArticle

Abstract

In this work, we discuss where the failure of Kohn-Sham Density Functional Theory (DFT) occurs in weak interactions. We have adopted density-corrected density functional calculations and dispersion correction separately to find out whether the failure is due to density-driven error or functional error. The results of Benzene·Ar complex, one of the most common examples of van der Waals interactions, show that DFT calculations of van der Waals interaction suffer from functional error, rather than density-driven error. In addition, errors in DFT calculations of the S22 dataset, which contains small to relatively large (30 atoms) complexes with non-covalent interactions, are governed by functional errors.

Original languageEnglish
Pages (from-to)24-28
Number of pages5
JournalJournal of the Korean Chemical Society
Volume63
Issue number1
DOIs
Publication statusPublished - 2019

Bibliographical note

Funding Information:
This research was supported by the National Research Foundation of Korea (NRF 2017R1A2B200355).

All Science Journal Classification (ASJC) codes

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)

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