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
- Nuclear gradient and derivative coupling
- Molecular geometry optimization
- Interface to dynamics codes
- Molecular Hessian and frequency analysis