Skip to main content

Ctrl+K

autodE documentation

Install
Quick Start
Configuration
Reference
- Atoms
- Bonds
- Calculation
- Conformers
- PES
  - Potential Energy Surfaces
  - Min Energy Pathway
- Reactions
- SMILES
- Solvent
  - Solvents
  - Explicit Solvent
- Species
  - Complex
  - Molecule
  - Species
- Nudged elastic band
- Transition States
- Thermochemistry
  - Ideal gas model
  - Symmetry
- Wrappers
  - Base
  - Gaussian09
  - Keywords
  - MOPAC
  - NWChem
  - ORCA
  - XTB
- Optimisation
  - Coordinates
  - Optimisers
- Bond Rearrangement
- Configuration
- Constants
- Exceptions
- Geometry
- Input Output
- Logging
- Methods
- Molecular Graphs
- Plotting
- Point Charges
- Substitution
- Units
- Utilities
- Values
- Hessians
Troubleshooting
Examples
Changelog
Development
- Code Structure
- Contributing to autodE
Citation
Paper

.rst

Optimisation

Optimisation#

Coordinates
Optimisers

previous

XTB

next

Coordinates

By Tom Young, Joseph Silcock

© Copyright 2020-2021, Tom Young, Joseph Silcock.