4 papers
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…
Selected configuration interaction dressed by perturbation
Yann Garniron, Anthony Scemama, Emmanuel Giner +2
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the deter…
A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
Pierre-François Loos, Anthony Scemama, Aymeric Blondel +3
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (…
Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu complexes
Emmanuel Giner, David Tew, Yann Garniron +1
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-plana…