Natural atomic orbital based energy density analysis: Implementation and applications

Takeshi Baba, Mari Takeuchi, Hiromi Nakai

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

We present an improvement of energy density analysis (EDA), which partitions the total energy obtained by Hartree-Fock and/or density functional theory calculations, with the use of the natural atomic orbital (NAO) [A.E. Reed et al., J. Chem. Phys. 83 (1985) 735] and Löwdin's symmetric-orthogonal orbital (LSO). The present NAO- and LSO-EDA schemes are applied to analyses of CO2 and Li9+ with various basis sets. Numerical results confirm that NAO-EDA exhibits less basis-set dependence, while the conventional results are very sensitive to the adopted basis sets.

Original languageEnglish
Pages (from-to)193-198
Number of pages6
JournalChemical Physics Letters
Volume424
Issue number1-3
DOIs
Publication statusPublished - 2006 Jun 12

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ASJC Scopus subject areas

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

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