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
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  • Keywords
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  • References
• Molecular geometry optimization
  • Description
  • Keywords
  • Example
  • Example: Explicit bond
  • References
• Interface to dynamics codes
  • Description
  • Keywords
  • Example
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• Molecular Hessian and frequency analysis
  • Description
  • Keywords
  • Example
  • References