Počet záznamů: 1

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)

SYSNO ASEP	0370018
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	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)
Tvůrce(i)	Li, F. (US) Wang, L. (CN) Zhao, J. (CN) Xie, J. R. H. (CN) Riley, Kevin Eugene (UOCHB-X) Chen, Z. (US)
Celkový počet autorů	6
Zdroj.dok.	Theoretical Chemistry Accounts - ISSN 1432-881X Roč. 130, 2/3 (2011), s. 341-352
Poč.str.	12 s.
Jazyk dok.	eng - angličtina
Země vyd.	DE - Německo
Klíč. slova	water cluster ; density functional theory ; MP2 . CCSD(T) ; basis set ; relative energies
Vědní obor RIV	CF - Fyzikální chemie a teoretická chemie
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000297361200020
DOI	10.1007/s00214-011-0989-6
Anotace	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.
Pracoviště	Ústav organické chemie a biochemie
Kontakt	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Rok sběru	2012

Počet záznamů: 1