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

Result code in 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>
Alternative codes found
RIV/61388963:_____/12:00380016
Result on the web
<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>

Result language
angličtina
Original language name
Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations
Original language description
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
Czech name
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Czech description
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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
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Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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