Natural atomic orbital based energy density analysis: Implementation and applications

Takeshi Baba; Mari Takeuchi; Hiromi Nakai

doi:10.1016/j.cplett.2006.03.098

Natural atomic orbital based energy density analysis: Implementation and applications

Takeshi Baba, Mari Takeuchi, Hiromi Nakai

School of Advanced Science and Engineering

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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 language	English
Pages (from-to)	193-198
Number of pages	6
Journal	Chemical Physics Letters
Volume	424
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.03.098
Publication status	Published - 2006 Jun 12

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Baba, T., Takeuchi, M., & Nakai, H. (2006). Natural atomic orbital based energy density analysis: Implementation and applications. Chemical Physics Letters, 424(1-3), 193-198. https://doi.org/10.1016/j.cplett.2006.03.098

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10.1016/j.cplett.2006.03.098