Quantum Package

Web page : https://quantumpackage.github.io/qp2

Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2).

The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedoms. The sCI method implemented in Quantum Package is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory.

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

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, J. Chem. Theory Comput. 2019, 15, 6, 3591-3609

An efficient implementation of Slater-Condon rules

A. Scemama, E. Giner, ArXiv e-prints, arXiv:1311.6244 [physics.comp-ph], 2013.

Efficiency of a Multi-Reference Coupled Cluster method

E. Giner, G. David, A. Scemama, J. P. Malrieu arXiv:1509.03114 [physics.chem-ph], 2015.