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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
    • MOLDEN
    • Printing orbital densities to cube files
    • Saving and loading MOs and CI coefficients
  • Supplementary information
    • Constants
  • Author contributions
  • Funding and citation

Table Of Contents

  • 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

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