Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00553647" target="_blank" >RIV/61388963:_____/22:00553647 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/D1CP04922D" target="_blank" >https://doi.org/10.1039/D1CP04922D</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d1cp04922d" target="_blank" >10.1039/d1cp04922d</a>
Alternative languages
Result language
angličtina
Original language name
Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy
Original language description
Second-order Moller-Plesset perturbation theory (MP2) provides a valuable alternative to density functional theory for modeling problems in organic and biological chemistry. However, MP2 suffers from known limitations in the description of van der Waals (London) dispersion interactions and reaction thermochemistry. Here, a spin-component-scaled, dispersion-corrected MP2 model (SCS-MP2D) is proposed that addresses these weaknesses. The dispersion correction, which is based on Grimme's D3 formalism, replaces the uncoupled Hartree-Fock dispersion inherent in MP2 with a more robust coupled Kohn-Sham treatment. The spin-component scaling of the residual MP2 correlation energy then reduces the remaining errors in the model. This two-part correction strategy solves the problem found in earlier spin-component-scaled MP2 models where completely different spin-scaling parameters were needed for describing reaction energies versus intermolecular interactions. Results on 18 benchmark data sets and two challenging potential energy curves demonstrate that SCS-MP2D considerably improves upon the accuracy of MP2 for intermolecular interactions, conformational energies, and reaction energies. Its accuracy and computational cost are competitive with state-of-the-art density functionals such as DSD-BLYP-D3(BJ), revDSD-PBEP86-D3(BJ), omega B97X-V, and omega B97M-V for systems with similar to 100 atoms.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA19-13905S" target="_blank" >GA19-13905S: Building a database of benchmark data for parametrization of next-generation semiempirical quantum-mechanical methods</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
1463-9084
Volume of the periodical
24
Issue of the periodical within the volume
6
Country of publishing house
GB - UNITED KINGDOM
Number of pages
18
Pages from-to
3695-3712
UT code for WoS article
000746919500001
EID of the result in the Scopus database
2-s2.0-85124440575