TY - JOUR
T1 - Natural atomic orbital based energy density analysis
T2 - Implementation and applications
AU - Baba, Takeshi
AU - Takeuchi, Mari
AU - Nakai, Hiromi
N1 - Funding Information:
The calculations were performed in part at the Research Center for Computational Science (RCCS) of the National Institutes of Natural Sciences and the Media Network Center (MNC) of Waseda University. This study was partially supported by a Grant-in-Aid for Exploratory Research ‘KAKENHI 16655010’ from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, a NAREGI Nano-Science Project of MEXT, the 21st Century Center of Excellence (21COE) ‘Practical Nano-Chemistry’ from MEXT, and a project research grant of the Advanced Research Institute for Science and Engineering (RISE) of Waseda University.
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 -