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.
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U2 - 10.1016/j.cplett.2006.03.098
DO - 10.1016/j.cplett.2006.03.098
M3 - Article
AN - SCOPUS:33646854902
VL - 424
SP - 193
EP - 198
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -