Nuclear gradients and related functionalities — BAGEL Manual

# Nuclear gradients and related functionalities

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