Natural atomic orbital based energy density analysis: Implementation and applications

Takeshi Baba, Mari Takeuchi, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

23 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)193-198
ページ数6
ジャーナルChemical Physics Letters
424
1-3
DOI
出版ステータスPublished - 2006 6 12

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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