Brilliantly Advanced General Electronic-structure Library

BAGEL is a parallel electronic-structure program licensed under the GNU General Public License.

The source code can be found at https://github.com/nubakery/bagel. The SMITH3 program that has generated some of the code in BAGEL is hosted at https://github.com/nubakery/smith3.

• BAGEL user manual
  • First steps with BAGEL
  • Molecule specification
  • Self-consistent field
  • Configuration interaction
  • Multiconfiguration self-consistent field
  • Perturbation theory
  • SMITH3-generated code
  • Nuclear gradients and related functionalities
  • Active space decomposition method
  • Miscellaneous features
  • Supplementary information
  • Author contributions
  • Funding and citation