BAGEL user manual

• First steps with BAGEL

• Molecule specification

• Self-consistent field
  • Hartree–Fock
  • Dirac–Hartree–Fock
• Configuration interaction
  • Full configuration interaction (FCI)
  • Relativistic full configuration interaction (RelFCI)
  • Restricted active space configuration interaction (RASCI)
• Multiconfiguration self-consistent field
  • Complete active space self-consistent field (CASSCF)
  • Relativistic complete active space self-consistent field (RelCASSCF)
• Perturbation theory
  • Møller–Plesset perturbation theory (MP2)
  • N-electron valence state perturbation theory (NEVPT2)
  • Multireference second-order perturbation theory (CASPT2)
  • Relativistic multireference second-order perturbation theory (RelCASPT2)
• SMITH3-generated code
  • Multireference second-order perturbation theory (CASPT2)
  • Multireference configuration interaction (MRCI)
  • Relativistic multireference second-order perturbation theory (RelCASPT2)
  • Relativistic Multireference configuration interaction (RelMRCI)
• Nuclear gradients and related functionalities
  • Description of input structure
  • Nuclear gradient and derivative coupling
  • Molecular geometry optimization
  • Interface to dynamics codes
  • Molecular Hessian and frequency analysis
• Active space decomposition method
  • Dimer ASD
  • ASD orbital optimization
  • ASD-DMRG
• Miscellaneous features
  • Orbital localization
  • Dyson Orbitals
  • MOLDEN
  • Printing orbital densities to cube files
  • Saving and loading MOs and CI coefficients
• Supplementary information
  • Constants

• Author contributions
• Funding and citation