The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142591" target="_blank" >RIV/61989592:15310/12:33142591 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/12:00384123

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c2cp41874f" target="_blank" >http://dx.doi.org/10.1039/c2cp41874f</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c2cp41874f" target="_blank" >10.1039/c2cp41874f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes

Popis výsledku v původním jazyce

Here we test the performance of the newly developed MP2.5 and MP2.X methods in terms of their abilities to generate accurate binding energies for noncovalently bound complexes at points away from their minimum energy structures and in terms of the accuracy of their potential energy minima. The MP2.X method is a scaled version of MP2.5 that allows for the use of smaller basis sets for the most computationally demanding (MP3) term, significantly reducing its computational cost. MP2.5 and MP2.X binding energy errors are compared to those of the reference CCSD(T)/CBS method on the dissociation curves associated with the S66 dataset of noncovalent complexes (S66x8). It is found that both the MP2.5 and MP2.X methods produce binding energy errors, as well aspotential energy minima, that are significantly more accurate than those of MP2 methods. Thus, these methods are appropriate choices when very high quality geometries of noncovalent complexes are required.

Název v anglickém jazyce

The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes

Popis výsledku anglicky

Here we test the performance of the newly developed MP2.5 and MP2.X methods in terms of their abilities to generate accurate binding energies for noncovalently bound complexes at points away from their minimum energy structures and in terms of the accuracy of their potential energy minima. The MP2.X method is a scaled version of MP2.5 that allows for the use of smaller basis sets for the most computationally demanding (MP3) term, significantly reducing its computational cost. MP2.5 and MP2.X binding energy errors are compared to those of the reference CCSD(T)/CBS method on the dissociation curves associated with the S66 dataset of noncovalent complexes (S66x8). It is found that both the MP2.5 and MP2.X methods produce binding energy errors, as well aspotential energy minima, that are significantly more accurate than those of MP2 methods. Thus, these methods are appropriate choices when very high quality geometries of noncovalent complexes are required.

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)

Rok uplatnění

2012

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

14

Číslo periodika v rámci svazku

38

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

13187-13193

Kód UT WoS článku

000308826000009

EID výsledku v databázi Scopus

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