378 citations · 928 across the 8 of their papers we have counts for
8 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…
Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
Anthony Scemama, Yann Garniron, Michel Caffarel +1
In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function dictate the magnitude of the fixed-node (FN) error. Within standard DMC implementations, th…
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
Yann Garniron, Anthony Scemama, Pierre-François Loos +1
A hybrid stochastic-deterministic approach for computing the second-order perturbative contribution within multireference perturbation theory (MRPT) is presented. The ide…
A Jeziorski-Monkhorst fully uncontracted Multi-Reference perturbative treatment I: principles, second-order versions and tests on ground state potential energy curves
Emmanuel Giner, Celestino Angeli, Yann Garniron +2
The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorsky-Mokhorst expansion using individual Slater determinants as…
Alternative definition of excitation amplitudes in Multi-Reference state-specific Coupled Cluster
Yann Garniron, Emmanuel Giner, Jean-Paul Malrieu +1
A central difficulty of state-specific Multi-Reference Coupled Cluster (MR-CC) formalisms concerns the definition of the amplitudes of the single and double excitation operators ap…