Accurate calculation of binding energies for molecular clusters – Assessment of different models
[Display omitted] •Determination of a suitable reference for high-level benchmark studies.•Assessment of the local errors due to the incremental scheme.•Computation of highly accurate CCSD(T)/CBS benchmark values for binding energies.•Assessment of different state-of-the-art methods for binding ener...
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Published in | Chemical physics Vol. 472; pp. 72 - 80 |
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Main Authors | , |
Format | Journal Article |
Language | English |
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Elsevier B.V
15.06.2016
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Abstract | [Display omitted]
•Determination of a suitable reference for high-level benchmark studies.•Assessment of the local errors due to the incremental scheme.•Computation of highly accurate CCSD(T)/CBS benchmark values for binding energies.•Assessment of different state-of-the-art methods for binding energies.
In this work we test different strategies to compute high-level benchmark energies for medium-sized molecular clusters. We use the incremental scheme to obtain CCSD(T)/CBS energies for our test set and carefully validate the accuracy for binding energies by statistical measures. The local errors of the incremental scheme are <1kJ/mol. Since they are smaller than the basis set errors, we obtain higher total accuracy due to the applicability of larger basis sets. The final CCSD(T)/CBS benchmark values are ΔE=-278.01kJ/mol for (H2O)10,ΔE=-221.64kJ/mol for (HF)10,ΔE=-45.63kJ/mol for (CH4)10,ΔE=-19.52kJ/mol for (H2)20 and ΔE=-7.38kJ/mol for (H2)10.
Furthermore we test state-of-the-art wave-function-based and DFT methods. Our benchmark data will be very useful for critical validations of new methods.
We find focal-point-methods for estimating CCSD(T)/CBS energies to be highly accurate and efficient. For foQ-i3CCSD(T)—MP2/TZ we get a mean error of 0.34kJ/mol and a standard deviation of 0.39kJ/mol. |
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AbstractList | [Display omitted]
•Determination of a suitable reference for high-level benchmark studies.•Assessment of the local errors due to the incremental scheme.•Computation of highly accurate CCSD(T)/CBS benchmark values for binding energies.•Assessment of different state-of-the-art methods for binding energies.
In this work we test different strategies to compute high-level benchmark energies for medium-sized molecular clusters. We use the incremental scheme to obtain CCSD(T)/CBS energies for our test set and carefully validate the accuracy for binding energies by statistical measures. The local errors of the incremental scheme are <1kJ/mol. Since they are smaller than the basis set errors, we obtain higher total accuracy due to the applicability of larger basis sets. The final CCSD(T)/CBS benchmark values are ΔE=-278.01kJ/mol for (H2O)10,ΔE=-221.64kJ/mol for (HF)10,ΔE=-45.63kJ/mol for (CH4)10,ΔE=-19.52kJ/mol for (H2)20 and ΔE=-7.38kJ/mol for (H2)10.
Furthermore we test state-of-the-art wave-function-based and DFT methods. Our benchmark data will be very useful for critical validations of new methods.
We find focal-point-methods for estimating CCSD(T)/CBS energies to be highly accurate and efficient. For foQ-i3CCSD(T)—MP2/TZ we get a mean error of 0.34kJ/mol and a standard deviation of 0.39kJ/mol. |
Author | Fiedler, Benjamin Friedrich, Joachim |
Author_xml | – sequence: 1 givenname: Joachim surname: Friedrich fullname: Friedrich, Joachim email: joachim.friedrich@chemie.tu-chemnitz.de – sequence: 2 givenname: Benjamin surname: Fiedler fullname: Fiedler, Benjamin |
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•Determination of a suitable reference for high-level benchmark studies.•Assessment of the local errors due to the incremental... |
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Title | Accurate calculation of binding energies for molecular clusters – Assessment of different models |
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