BAGEL: Brilliantly Advanced General Electronic-structure Library

Abstract

On behalf of the development team, I review the capabilities of the BAGEL program package in this article. BAGEL is a newly-developed full-fledged program package for electronic-structure computation in quantum chemistry, which is released under the GNU General Public License with many contributions from the developers. The unique features include analytical CASPT2 nuclear energy gradients and derivative couplings, relativistic multireference wave functions based on the Dirac equation, and implementations of novel electronic structure theories. All of the programs are efficiently parallelized using both threads and MPI processes. We also discuss the code generator SMITH3, which has been used to implement some of the programs in BAGEL. The developers' contributions are listed at the end of the main text.

Software Focus article, WIREs: Computational Molecular Science

References in corpus (12)

• Libxc: a library of exchange and correlation functionals for density functional theory
• BAGEL: Brilliantly Advanced General Electronic-structure Library
• On-the-fly CASPT2 surface hopping dynamics
• Analytical derivative coupling for multistate CASPT2 theory
• Nuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions
• Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
• Linear-scaling and parallelizable algorithms for stochastic quantum chemistry
• Active space decomposition with multiple sites: Density matrix renormalization group algorithm
• Relativistic Internally Contracted Multireference Electron Correlation Methods
• Orbital Optimization in the Active Space Decomposition Model
• Hyperfine coupling constants from internally contracted multireference perturbation theory
• An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry

Cited by in corpus (28)

• BAGEL: Brilliantly Advanced General Electronic-structure Library
• The Chronus Quantum (ChronusQ) Software Package
• Perspective: Essentials of Relativistic Quantum Chemistry
• Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
• The Shape of Full Configuration Interaction to Come
• Efficient and Stochastic Multireference Perturbation Theory for Large Active Spaces within a Full Configuration Interaction Quantum Monte Carlo Framework
• Straightforward and accurate automatic auxiliary basis set generation for molecular calculations with atomic orbital basis sets
• Large-scale relativistic complete active space self-consistent field with robust convergence
• Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
• Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables
• Analytical Gradient Theory for Strongly Contracted (SC-) and Partially Contracted (PC-) N-Electron Valence State Perturbation Theory (NEVPT2)
• On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)
• The Fermionic Quantum Emulator
• Sustainable Packaging of Quantum Chemistry Software with the Nix Package Manager
• On the accuracy of retinal protonated Schiff base models
• Automatic Generation of Accurate and Cost-efficient Auxiliary Basis Sets
• Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals -- a trajectory surface hopping and XMS-CASPT2 perspective
• Visualizing Complex-Valued Molecular Orbitals
• Zero-Field Splitting Parameters from Four-Component Relativistic Methods
• Occupied-orbital fast multipole method for efficient exact exchange evaluation
• Towards accurate spin-orbit splittings from relativistic multireference electronic structure theory
• QSym${}^2$: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure
• Generating coupled cluster code for modern distributed memory tensor software
• Direct determination of optimal real-space orbitals for correlated electronic structure of molecules
• Relativistic atomic structure calculations in support of spectroscopy
• The Software Landscape for the Density Matrix Renormalization Group
• Photoinduced enhancement of chemical shift sensitivity to local vibrations
• A Theoretical Perspective on the Photochemistry of Boron-Nitrogen Lewis Adducts