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)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00370018" target="_blank" >RIV/61388963:_____/11:00370018 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s00214-011-0989-6" target="_blank" >http://dx.doi.org/10.1007/s00214-011-0989-6</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00214-011-0989-6" target="_blank" >10.1007/s00214-011-0989-6</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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)

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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)

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Theoretical Chemistry Accounts

ISSN

1432-881X

e-ISSN

—

Svazek periodika

130

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

12

Strana od-do

341-352

Kód UT WoS článku

000297361200020

EID výsledku v databázi Scopus

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