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 | |
| Publication status | Published - 2006 Jun 12 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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