Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA19-13905S" target="_blank" >GA19-13905S: Vytvoření databáze referenčních dat pro parametrizaci nové generace semiempirických kvantově-mechanických výpočetních metod</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

24

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

18

Strana od-do

3695-3712

Kód UT WoS článku

000746919500001

EID výsledku v databázi Scopus

2-s2.0-85124440575