Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142579" target="_blank" >RIV/61989592:15310/12:33142579 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/12:00377107

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp211997b" target="_blank" >http://dx.doi.org/10.1021/jp211997b</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp211997b" target="_blank" >10.1021/jp211997b</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

Popis výsledku v původním jazyce

For many years, MP2 served as the principal method for the treatment of noncovalent interactions. Until recently, this was the only technique that could be used to produce reasonably accurate binding energies, with binding energy errors generally below similar to 35%, at a reasonable computational cost. The past decade has seen the development of many new methods with improved performance for noncovalent interactions, several of which are based on MP2. Here, we assess the performance of MP2, LMP2, MP2-F12, and LMP2-F12, as well as spin component scaled variants (SCS) of these methods, in terms of their abilities to produce accurate interaction energies for binding motifs commonly found in organic and biomolecular systems. Reference data from the newlydeveloped S66 database of interaction energies are used for this assessment, and a further set of 38 complexes is used as a test set for SCS methods developed herein. The strongly basis set-dependent nature of MP2 is confirmed in this stu

Název v anglickém jazyce

Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

Popis výsledku anglicky

For many years, MP2 served as the principal method for the treatment of noncovalent interactions. Until recently, this was the only technique that could be used to produce reasonably accurate binding energies, with binding energy errors generally below similar to 35%, at a reasonable computational cost. The past decade has seen the development of many new methods with improved performance for noncovalent interactions, several of which are based on MP2. Here, we assess the performance of MP2, LMP2, MP2-F12, and LMP2-F12, as well as spin component scaled variants (SCS) of these methods, in terms of their abilities to produce accurate interaction energies for binding motifs commonly found in organic and biomolecular systems. Reference data from the newlydeveloped S66 database of interaction energies are used for this assessment, and a further set of 38 complexes is used as a test set for SCS methods developed herein. The strongly basis set-dependent nature of MP2 is confirmed in this stu

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

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

116

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

4159-4169

Kód UT WoS článku

000303173700021

EID výsledku v databázi Scopus

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