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A Density-Based Basis-Set Correction For Wave Function Theory
- Source :
- J. Phys. Chem. Lett. 10, 2931 (2019)
- Publication Year :
- 2019
-
Abstract
- We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range correlation density functionals (with multi-determinant reference) from range-separated density-functional theory (RS-DFT) to estimate the basis-set incompleteness error. Contrary to conventional RS-DFT schemes which require an \textit{ad hoc} range-separation \textit{parameter} $\mu$, the key ingredient here is a range-separation \textit{function} $\mu(\bf{r})$ 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.<br />Comment: 7 pages, 2 figures and 1 table (supporting information available)
Details
- Database :
- arXiv
- Journal :
- J. Phys. Chem. Lett. 10, 2931 (2019)
- Publication Type :
- Report
- Accession number :
- edsarx.1904.10913
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1021/acs.jpclett.9b01176