Publications

Accurate full configuration interaction correlation energy estimates for five- and six-membered rings

Published in The Journal of Chemical Physics, 2021

Following our recent work on the benzene molecule [P.-F. Loos, Y. Damour, and A. Scemama, J. Chem. Phys. 153, 176101 (2020)], motivated by the blind challenge of Eriksen et al. [J. Phys. Chem. Lett. 11, 8922 (2020)] on the same system, we report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for 12 five- and six-membered ring molecules

Recommended citation: "Accurate full configuration interaction correlation energy estimates for five- and six-membered rings" Yann Damour, Mickaël Véril, Fábris Kossoski, Michel Caffarel, Denis Jacquemin, Anthony Scemama, Pierre-François Loos J. Chem. Phys. **155**, 134104 (2021) http://mveril.github.io/files/2021-10-01--Accurate-full-configuration-interaction-correlation-energy-estimates-for-five-and-six-membered-rings.pdf

QUESTDB: A database of highly accurate excitation energies for the electronic structure community

Published in WIREs Computational Molecular Science, 2021

We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (π → π, n → π, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small- and medium-sized molecules.

Recommended citation: Véril, M, Scemama, A, Caffarel, M, et al. QUESTDB: A database of highly accurate excitation energies for the electronic structure community. WIREs Comput Mol Sci. 2021;e1517. https://doi.org/10.1002/wcms.1517 http://mveril.github.io/files/2021-02-17-QUESTDB-A-database-of-highly-accurate-excitation-energies-for-the-electronic-structure-community.pdf

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Published in Journal of Chemical Theory and Computation, 2019

Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods.

Recommended citation: "Quantum Package 2.0" Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Véril, Michel Caffarel, Pierre-François Loos, Emmanuel Giner, Anthony Scemama Journal of Chemical Theory and Computation DOI:10.1021/acs.jctc.9b00176 http://mveril.github.io/files/2019-05-13-Quantum-Package-2_0.pdf

Unphysical Discontinuities in GW Methods

Published in Journal of Chemical Theory and Computation, 2018

We report unphysical irregularities and discontinuities in some key experimentally measurable quantities computed within the GW approximation of many-body perturbation theory applied to molecular systems.

Recommended citation: "Unphysical Discontinuities in GW Methods" Mickaël Véril, Pina Romaniello, J. A. Berger, and Pierre-François Loos Journal of Chemical Theory and Computation 2018 14 (10), 5220-5228 DOI: 10.1021/acs.jctc.8b00745 http://mveril.github.io/files/2018-09-13-Unphysical-Discontinuities-in-GW-Methods.pdf