NDLI: Relative energies of water nanoclusters (H<sub>2</sub>O)<sub>20</sub>: comparison of empirical and nonempirical double-hybrids with generalized energy-based fragmentation approach

Content Provider	Royal Society of Chemistry (RSC)
Author	Alipour, Mojtaba
Copyright Year	2015
Abstract	Double-hybrid (DH) approximations have proved to be powerful tools for computing various properties through the density functional theory (DFT). In the present work, we analyze the performances of some recently proposed parameterized (empirical) and parameter-free (nonempirical) DH density functionals based on Perdew–Burke–Ernzerhof (PBE) and Becke–Lee–Yang–Parr (BLYP) approximations along with their parent methods for predicting the relative energies of 10 low-energy isomers of water nanoclusters (H2O)20. As a reference to benchmark the performance of functionals, we employ a novel methodology based on generalized energy-based fragmentation (GEBF) approach, in which canonical Hartree–Fock (HF) total energy is combined with the GEBF-CCSD(T) correlation energy, GEBF-CCSD(T)/HF, at the complete basis set limit. It is shown that the PBE-based functionals perform better than the functionals that include BLYP approximation. Of the tested parameterized DHs, B2GP-PLYP performs the best, while among the family of parameter-free models, the PBE-QIDH functional outperforms others. Putting all the results together, the parameter-free adiabatic connection-based functional PBE-QIDH is found to be superior for overall performance. Dissecting the role of both exact exchange and second-order Møller–Plesset perturbation theory (MP2) correlation on the relative energies of water 20-mers, we find that a particular compromise between the two weights is needed to reach a reasonable accuracy. However, it turns out that it is difficult to use the DH approximations to predict the correct relative order of stabilities for the considered water nanoclusters. On the whole, this study points out that if the computational cost is not a serious bottleneck for DH density functional computations on large nanostructures and nanomaterials, older approximations can be superseded by new DHs with the aim of reaching the increased accuracy.
Starting Page	5534
Ending Page	5539
Page Count	6
File Format	HTM / HTML PDF
ISSN	11440546
Volume Number	39
Issue Number	7
Journal	New Journal of Chemistry
DOI	10.1039/c5nj00817d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Burke Properties of water Adiabatic process Yang Nanomaterials Becke Lee Fock Perdew Hartree\u2013Fock method Møller\u2013Plesset perturbation theory Chemistry Parr Density functional theory MPEG-1 Audio Layer II BLYP
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry Catalysis

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