Tutorials

• Differentiable functions and the DFun class
  • The derivative array and lexical ordering
  • Creating DFun objects
  • Composition of differentiable functions
  • Jacobians, Hessians, and optimization
• Automatic differentiation with the autodiff sub-package
  • A brief introduction to AD
  • Working with adarray objects
  • Mathematical functions
  • Linear algebra
• Coordinate systems and the CoordSys class
  • Getting started
  • Z-matrix coordinates
  • Coordinate transformations
  • Coordinate system diagrams
  • Atomic coordinate systems
• Discrete-variable representation (DVR) bases
• Multidimensional quadrature bases
• Geometry optimization and vibrational analysis
  • Geometry optimization
  • Curvilinear vibrational analysis
  • Rectilinear vibrational analysis