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Quickstart
Setup and Installation
Quickstart into Production
Commandline Usage
Geometry Input
Detailed Input
Compiling from Source
Guides
Singlepoint Calculations
Properties
Geometry Optimization
Exploration of the potential energy surface (PES)
Implicit Solvation
Calculation of Vibrational Frequencies
Molecular Dynamics Simulations
Meta-Dynamics Simulations
ONIOM
DIPRO
Reaction Path Methods
Growing String Method
Periodic Boundary Conditions
External Potentials and Embedding
GFN-Force-Field (GFN-FF)
Spin-polarization
C API to the extended tight binding program
Python Integration for the xtb API
Community resources
Submodules
Info Submodule
Docking Submodule (aISS)
Thermo Submodule
IR Submodule
Topology Submodule
CREST
CREST documentation
ENSO
Introduction to ENSO
Setting up ENSO
Usage
ANMR
Spectra Plotting
CENSO
Introduction to CENSO
Setting up CENSO
Censorc keyword definitions
Thresholds
Solvation
NMR
Trouble shooting
Usage examples
Abbreviations
QCxMS
Introduction to QCxMS
Setting up QCxMS
Running QCxMS
Visualization
Quickstart
QCxMS and QCEIMS related publications
Misc
News
Versions and Changelog
xTB related Publications
License
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