GeomeTRIC Documentation for Users and Contributors
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Contents:
Installation
Conda
Pip
Install from Source
Dependencies
Testing
Installation of cctools
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
Conical intersections
Theory
Usage
Engines
TeraChem
Q-Chem
Psi4
Molpro
Gaussian
OpenMM
Gromacs
QCEngine
CustomEngine
ASE Engine
QUICK
CFOUR
Option Index
Universal options
Job type options
Hessian options
Optimization parameters
Structure options
Output options
Software-specific
Debugging options
Citation & License
Citation
Credits
License
Indices and tables
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Index
Module Index
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geomeTRIC
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Examples
How It Works
Constrained optimization
Transition states
Conical intersections
Engines
Option Index
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