These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
G2-srDFT.pdf (1.17 MB)

A Density-Based Basis-Set Correction for Wave Function Theory

submitted on 24.04.2019 and posted on 25.04.2019 by Pierre-Francois Loos, Barthelemy Pradines, Anthony Scemama, Julien Toulouse, Emmanuel Giner

We report a universal density-based basis-set incom-
pleteness correction that can be applied to any wave
function method. The present correction, which ap-
propriately vanishes in the complete basis set (CBS)
limit, relies on short-range correlation density func-
tionals (with multi-determinant reference) from range-
separated density-functional theory (RS-DFT) to esti-
mate the basis-set incompleteness error. Contrary to
conventional RS-DFT schemes which require an ad hoc
range-separation parameter μ, the key ingredient here
is a range-separation function μ(r) that automatically
adapts to the spatial non-homogeneity of the basis-set
incompleteness error. As illustrative examples, we show how this density-based correction allows us to obtain CCSD(T) atomization and correlation energies near the CBS limit for the G2 set of molecules with compact Gaussian basis sets.


Email Address of Submitting Author


University of Toulouse



ORCID For Submitting Author


Declaration of Conflict of Interest


Version Notes

Preprint version 1