171 citations · 299 across the 4 of their papers we have counts for
4 papers
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
Emmanuel Giner, Diata Traore, Barthélemy Pradines +1
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys…
A Density-Based Basis-Set Correction For Wave Function Theory
Pierre-François Loos, Bathélemy Pradines, Anthony Scemama +2
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…
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron, Thomas Applencourt, Kevin Gasperich +16
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determina…
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner, Barthélémy Pradines, Anthony Ferté +3
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define…