Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00342587" target="_blank" >RIV/61388963:_____/10:00342587 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
Original language description
A new method is presented that improves the supermolecular second-order M?ller-Plesset (MP2) method for dimer systems with strong dispersion interactions while preserving the generally good performance of MP2 for other types of intermolecular interactions, e.g., hydrogen-bonded systems. This is achieved by adding a correction term to the supermolecular MP2 energy that is determined using time-dependent density functional (TDDFT) response theory and that accounts for the error of the dispersion energy contained in the supermolecular MP2 method.
Czech name
—
Czech description
—
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
—
Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
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 Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
—
Volume of the periodical
6
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
—
UT code for WoS article
000273405700017
EID of the result in the Scopus database
—