화학공학소재연구정보센터
Chemical Physics Letters, Vol.424, No.1-3, 193-198, 2006
Natural atomic orbital based energy density analysis: Implementation and applications
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 Lowdin's symmetric-orthogonal orbital (LSO). The present NAO- and LSO-EDA schemes are applied to analyses of CO2 and Li-9(+) 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. (c) 2006 Elsevier B.V. All rights reserved.