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Nuclear gradients and related functionalitiesΒΆ

BAGEL supports efficient evaluations of analytical energy gradient and derivative couplings for various quantum chemistry methods. This enables BAGEL to take you on a journey on the potential energy surface of the molecule of interest, such as frequency analysis, geometry optimizations, and direct molecular dynamics (MD) simulations.

  • Description of input structure
    • Description
    • Examples
  • Nuclear gradient and derivative coupling
    • Description
    • Keywords
    • Example
    • References
  • Molecular geometry optimization
    • Description
    • Keywords
    • Example
    • References
  • Interface to dynamics codes
    • Description
    • Keywords
    • Example
    • References
  • Molecular Hessian and frequency analysis
    • Description
    • Keywords
    • Example
    • References

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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