GeomeTRIC Documentation for Users and Contributors

GeomeTRIC is a software package for molecular geometry optimization. It is also the reference implementation of the translation-rotation internal coordinate system (TRIC). Main features of geomeTRIC include:

• Energy minimization

• Constrained energy minimization

• Transition state optimization

• Nudged elastic band

• Conical intersection optimization

Contents:

• Installation
  • Conda
  • Pip
  • Install from Source
  • Dependencies
  • Testing
  • Installation of cctools
  • Installation of BigChem
• Quick Start
• Examples
  • Organization of an example
  • Descriptions of individual examples
• How It Works
  • Basics
  • Top level functions
  • Molecule and Engine
  • Internal coordinate setup
  • Initial Hessian
  • Optimization step
  • Convergence criteria
  • Trust radius adjustment
  • BFGS Hessian Update
• Constrained optimization
  • Basic considerations
  • Input format
  • Constraint types
  • Enforcing constraint satisfaction
  • Rigid optimizations
• Transition states
  • Basics
  • Usage
  • Example
  • Theory
  • Hessian calculations & vibrational analysis
• Nudged elastic band
  • Basics
  • Usage
  • Example
  • Theory
• Intrinsic reaction coordinate
  • Basics
  • Usage
  • Example
  • Theory
• Conical intersections
  • Theory
  • Usage
• Engines
  • TeraChem
  • Q-Chem
  • Psi4
  • Molpro
  • Gaussian
  • OpenMM
  • Gromacs
  • QCEngine
  • CustomEngine
  • ASE Engine
  • QUICK
  • CFOUR
• Help & Troubleshooting
  • Convergence failure
• Option Index
  • Universal options
  • Job type options
  • Hessian options
  • Optimization parameters
  • NEB options
  • Structure options
  • Output options
  • Software-specific
  • Debugging options
• Citation & License
  • Citation
  • Credits
  • License

Indices and tables

• Index

• Module Index

• Search Page