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

Result code in 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>

Alternative codes found

RIV/61388963:_____/12:00384123

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2012

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

14

Issue of the periodical within the volume

38

Country of publishing house

GB - UNITED KINGDOM

Number of pages

7

Pages from-to

13187-13193

UT code for WoS article

000308826000009

EID of the result in the Scopus database

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