A larger basis set describes atomization energy core-valence correction better than a higher-order coupled-cluster method

26 April 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The accuracy of coupled-cluster methods for the computation of core-valence correction to atomization energy was assessed. Truncation levels up to CCSDTQP were considered together with (aug-)cc-pwCVnZ (n = D, T, Q, 5) basis sets and three different extrapolation techniques (canonical and flexible Helgaker formula and Riemann zeta function extrapolation). With the exception of CCSD, a more accurate correction can be obtained from a larger basis set with a lower-level coupled-cluster method, and not vice versa.


core-valence correction
coupled cluster
higher-order method
CBS extrapolation

Supplementary materials

Supporting information.
Detailed procedures, raw and processed energies.


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.