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 |
Fingerprint
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
- Condensed Matter Physics
Cite this
Natural atomic orbital based energy density analysis : Implementation and applications. / Baba, Takeshi; Takeuchi, Mari; Nakai, Hiromi.
In: Chemical Physics Letters, Vol. 424, No. 1-3, 12.06.2006, p. 193-198.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Natural atomic orbital based energy density analysis
T2 - Implementation and applications
AU - Baba, Takeshi
AU - Takeuchi, Mari
AU - Nakai, Hiromi
PY - 2006/6/12
Y1 - 2006/6/12
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33646854902&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33646854902&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.03.098
DO - 10.1016/j.cplett.2006.03.098
M3 - Article
VL - 424
SP - 193
EP - 198
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -