Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142843" target="_blank" >RIV/61989592:15310/12:33142843 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/12:00380016

Výsledek na webu

<a href="http://dx.doi.org/10.1002/qua.23014" target="_blank" >http://dx.doi.org/10.1002/qua.23014</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/qua.23014" target="_blank" >10.1002/qua.23014</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations

Popis výsledku v původním jazyce

In this work, we investigate the correlation between error introduced by truncation of optimized virtual orbital space (OVOS) on the MP2 level (YMP2) with the error of the post-MP2 contributions, such as the CCSD-MP2 (i.e., gamma deltaCCSD), CCSD(T)-MP2(i.e., gamma deltaCCSD(T)), or the (T) separately. We found a correlation between the YMP2 and several other quantities, such as the percent of recovered optimization functional value in the truncated OVOS (OF%), or the aforementioned gamma deltaCCSD, gamma deltaCCSD(T), Y(T), which is to good approximation linear in the logarithmic scale. These correlations open a possibility to control the accuracy of the post-MP2 calculations in the truncated OVOS, because the YMP2 and the OF% are easily obtained, almost as a byproduct of the virtual orbital optimization. According to the results present in this work, knowledge of the YMP2 or the OF% allows us to safely estimate the order of magnitude of the error of the post-MP2 corrections. To keep

Název v anglickém jazyce

Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations

Popis výsledku anglicky

In this work, we investigate the correlation between error introduced by truncation of optimized virtual orbital space (OVOS) on the MP2 level (YMP2) with the error of the post-MP2 contributions, such as the CCSD-MP2 (i.e., gamma deltaCCSD), CCSD(T)-MP2(i.e., gamma deltaCCSD(T)), or the (T) separately. We found a correlation between the YMP2 and several other quantities, such as the percent of recovered optimization functional value in the truncated OVOS (OF%), or the aforementioned gamma deltaCCSD, gamma deltaCCSD(T), Y(T), which is to good approximation linear in the logarithmic scale. These correlations open a possibility to control the accuracy of the post-MP2 calculations in the truncated OVOS, because the YMP2 and the OF% are easily obtained, almost as a byproduct of the virtual orbital optimization. According to the results present in this work, knowledge of the YMP2 or the OF% allows us to safely estimate the order of magnitude of the error of the post-MP2 corrections. To keep

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

2012

Kód důvěrnosti údajů

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

Název periodika

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

—

Svazek periodika

112

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

948-959

Kód UT WoS článku

000299079200002

EID výsledku v databázi Scopus

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