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title: Quantum Package
doi: 10.1021/acs.jctc.9b00176
authors:
- given-names: Yann
  family-names: Garniron
  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Thomas
  family-names: Applencourt
  affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
- given-names: Kevin 
  family-names: Gasperich
  affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States
- given-names: Anouar
  family-names: Benali
  affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
- given-names: Anthony
  family-names: Ferté
  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Julien
  family-names: Paquier
  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Barthélémy 
  family-names: Pradines
  affiliation: Institut des Sciences du Calcul et des Données, Sorbonne Université, F-75005 Paris, France
- given-names: Roland
  family-names: Assaraf
  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Peter
  family-names: Reinhardt
  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Julien
  family-names: Toulouse
  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Pierrette
  family-names: Barbaresco 
  affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France
- given-names: Nicolas
  family-names: Renon
  affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France
- given-names: Grégoire
  family-names: David
  affiliation: Aix-Marseille Univ, CNRS, ICR, Marseille, France
- given-names: Jean-Paul
  family-names: Malrieu
  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Mickaël
  family-names: Véril
  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Michel
  family-names: Caffarel
  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Pierre-François
  family-names: Loos
  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Emmanuel
  family-names: Giner
  affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Anthony
  family-names: Scemama
  affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
abstract: "Quantum chemistry is a discipline which relies heavily on very
expensive numerical computations. The scaling of correlated wave function
methods lies, in their standard implementation, between O(N^5) and O(exp(N)),
where N is proportional to the system size. Therefore, performing accurate
calculations on chemically meaningful systems requires (i) approximations that
can lower the computational scaling and (ii) efficient implementations that
take advantage of modern massively parallel architectures. 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
multireference 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 freedom. 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. All the programs are developed with the IRPF90 code generator, which
simplifies collaborative work and the development of new features. Quantum
Package strives to allow easy implementation and experimentation of new
methods, while making parallel computation as simple and efficient as possible
on modern supercomputer architectures. Currently, the code enables, routinely,
to realize runs on roughly 2 000 CPU cores, with tens of millions of
determinants in the reference space. Moreover, we have been able to push up to
12 288 cores in order to test its parallel efficiency. In the present
manuscript, we also introduce some key new developments: (i) a renormalized
second-order perturbative correction for efficient extrapolation to the full CI
limit and (ii) a stochastic version of the CIPSI selection performed
simultaneously to the PT2 calculation at no extra cost."
version: '2.0'
url: https://quantumpackage.github.io/qp2/
date-released: 2019-05-13
repository-code: https://github.com/QuantumPackage/qp2
keywords: [ "computational chemistry", "configuration interaction", "cipsi", "perturbation theory" ]
license: AGPL-3.0-or-later