Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119288" target="_blank" >RIV/61989592:15310/11:33119288 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/11:00360707

Výsledek na webu

<a href="http://dx.doi.org/10.1021/ct200005p" target="_blank" >http://dx.doi.org/10.1021/ct200005p</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct200005p" target="_blank" >10.1021/ct200005p</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

Popis výsledku v původním jazyce

The dispersion energy term in the symmetry-adapted perturbation theory based on the density functional theory (DFT-SAPT) converges rather slowly with basis set size. Accurate results for large complexes, where only calculations in small basis sets are practical, can be obtained by extrapolation to the complete basis set limit (CBS). In this paper, we propose an extrapolation scheme with the variable exponent optimized specifically for the DFT-SAPT calculations in correlation-consistent basis sets with diffuse functions. Another way to improve the accuracy term at no additional cost is to scale the dispersion term by a fixed amount. We present the scaling factors averaged over a balanced set of 10 model complexes. The results of these schemes are compared to the high-quality DFT-SAPT/CBS interaction energies in small complexes obtained by fitting to a series of basis sets up to aug-cc-pV5Z and to the CCSD(T)/CBS interaction energies.

Název v anglickém jazyce

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

Popis výsledku anglicky

The dispersion energy term in the symmetry-adapted perturbation theory based on the density functional theory (DFT-SAPT) converges rather slowly with basis set size. Accurate results for large complexes, where only calculations in small basis sets are practical, can be obtained by extrapolation to the complete basis set limit (CBS). In this paper, we propose an extrapolation scheme with the variable exponent optimized specifically for the DFT-SAPT calculations in correlation-consistent basis sets with diffuse functions. Another way to improve the accuracy term at no additional cost is to scale the dispersion term by a fixed amount. We present the scaling factors averaged over a balanced set of 10 model complexes. The results of these schemes are compared to the high-quality DFT-SAPT/CBS interaction energies in small complexes obtained by fitting to a series of basis sets up to aug-cc-pV5Z and to the CCSD(T)/CBS interaction energies.

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

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Svazek periodika

7

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

685-689

Kód UT WoS článku

000287991300016

EID výsledku v databázi Scopus

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