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What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10)
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SYSNO ASEP 0370018 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10) Author(s) Li, F. (US)
Wang, L. (CN)
Zhao, J. (CN)
Xie, J. R. H. (CN)
Riley, Kevin Eugene (UOCHB-X)
Chen, Z. (US)Number of authors 6 Source Title Theoretical Chemistry Accounts - ISSN 1432-881X
Roč. 130, 2/3 (2011), s. 341-352Number of pages 12 s. Language eng - English Country DE - Germany Keywords water cluster ; density functional theory ; MP2 . CCSD(T) ; basis set ; relative energies Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000297361200020 DOI 10.1007/s00214-011-0989-6 Annotation The geometric structures, stabilization energies, dipole moments, and vibrational frequencies of the neutral water clusters (H2O)n, with n = 1–10, were investigated using density functional theory along with a variety of exchange-correlation functionals (LDA with SVWN5 parameterization, GGA with BLYP, PW91, PBE, B3LYP, X3LYP, PBE0, PBE1W, M05-2X, M06-2X and M06-L parameterizations) as well as high-level ab initio MP2 and CCSD(T) methods. Using the MP2 and CCSD(T) results as benchmarks, the effects of exchange-correlation functionals and basis sets were carefully examined. Each functional has its advantage in certain aspects; for example, M05-2X and X3LYP yield better geometries, and the capability of these two functionals to distinguish the relative energies between isomers are more similar to MP2. The size of the splitvalence basis set (6-31G or larger), diffuse functions on the oxygen atom, and d(p) polarization on the oxygen (hydrogen) atom are crucial for an accurate description of intermolecular interaction in water clusters. The 6-31?G(2d,p) basis set is thus recommended as a compromise between computational efficiency and accuracy for structural description. We further demonstrated that the numerical basis set, TNP, performs satisfactorily in describing structural parameters of water clusters. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2012
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