W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range

A. Daniel Boese, Mikhal Oren, Onur Atasoylu, Jan M.L. Martin, Mihály Kállay, Jürgen Gauss

Research output: Contribution to journalArticle

371 Citations (Scopus)

Abstract

A new computational thermochemistry protocol denoted W3 theory in the KJ/mol accuracy range was discussed. Improved treatment of scalar relativistic effects and an approximate account for post-CCSD(T) correlation effects were the main improvements in the W3 theory comapred to the older W2 theory. It was observed that CCSD(T) imperfections in the core-valence correlation energy were the main hurdle to break the 0.1 kcal/mol barrier. It was also observed that iterative connected triple excitations (T3) effects almost decreasesd the molecular binding energies.

Original languageEnglish
Pages (from-to)4129-4141
Number of pages13
JournalJournal of Chemical Physics
Volume120
Issue number9
DOIs
Publication statusPublished - Mar 1 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Daniel Boese, A., Oren, M., Atasoylu, O., Martin, J. M. L., Kállay, M., & Gauss, J. (2004). W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range. Journal of Chemical Physics, 120(9), 4129-4141. https://doi.org/10.1063/1.1638736