MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119293" target="_blank" >RIV/61989592:15310/11:33119293 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/11:00370164

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c1cp22525a" target="_blank" >http://dx.doi.org/10.1039/c1cp22525a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c1cp22525a" target="_blank" >10.1039/c1cp22525a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

Popis výsledku v původním jazyce

In this article we present binding energy results for a scaled MP2.5 method along with several basis sets. The accuracy of the methods tested here is determined by comparison to reference data in the newly developed S66 data set of interaction energies.It is found that scaling of the MP2.5 correction term results in strongly improved binding energies for small basis sets, such as 6-31G* and 6-311++G**. The scaling parameter for larger basis sets, such as aug-cc-pVDZ and aug-cc-pVTZ, approaches a valueof 0.50, which corresponds to the original (unparametrized) MP2.5 method. It is found that the MP2.X method yields S66 RMS errors of approximately 0.15 kcal mol 1 for all basis sets. In addition to generally providing more accurate binding energies thanMP2.5, MP2.X generally produces a more well-balanced description of noncovalent interactions, yielding better binding energies for dispersion-bound and mixed dispersionelectrostatic complexes.

Název v anglickém jazyce

MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

Popis výsledku anglicky

In this article we present binding energy results for a scaled MP2.5 method along with several basis sets. The accuracy of the methods tested here is determined by comparison to reference data in the newly developed S66 data set of interaction energies.It is found that scaling of the MP2.5 correction term results in strongly improved binding energies for small basis sets, such as 6-31G* and 6-311++G**. The scaling parameter for larger basis sets, such as aug-cc-pVDZ and aug-cc-pVTZ, approaches a valueof 0.50, which corresponds to the original (unparametrized) MP2.5 method. It is found that the MP2.X method yields S66 RMS errors of approximately 0.15 kcal mol 1 for all basis sets. In addition to generally providing more accurate binding energies thanMP2.5, MP2.X generally produces a more well-balanced description of noncovalent interactions, yielding better binding energies for dispersion-bound and mixed dispersionelectrostatic complexes.

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>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

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

13

Číslo periodika v rámci svazku

47

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

5

Strana od-do

21121-21125

Kód UT WoS článku

000297364300026

EID výsledku v databázi Scopus

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