Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61388963:_____/12:00377107
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
116
Issue of the periodical within the volume
16
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
4159-4169
UT code for WoS article
000303173700021
EID of the result in the Scopus database
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