Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets

Shivesh Pathak, Ignacio Ema Lopez, Alex J. Lee, William P. Bricker, Rafael Lopez Fernandez, Susi Lehtola, Joshua A. Rackers

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
JournalJournal of Chemical Physics
Volume158
Issue number1
Number of pages12
ISSN0021-9606
DOIs
Publication statusPublished - 7 Jan 2023
MoE publication typeA1 Journal article-refereed

Fields of Science

  • Scf theories
  • Exchange
  • Dna
  • Validation
  • Energies
  • Database
  • Ccsd(t)
  • Fields
  • Pairs
  • Mp2
  • 114 Physical sciences

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