Brilliantly Advanced General Electronic-structure LibraryΒΆ
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