xtb doc
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)
PTB
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
Censorc keyword definitions
Calculation of NMR Spectra
Abbreviations
Extensive Keyword Options
Parallelization in CENSO
QCxMS
Introduction to QCxMS
Setting up QCxMS
Running QCxMS
Visualization
Quickstart
QCxMS and QCEIMS related publications
QCxMS2
Introduction to QCxMS2
Setting up QCxMS2
Settings for QCxMS2
Visualization
Example Usage
QCxMS2 related publications
Misc
News
Versions and Changelog
xTB related Publications
License
Need Help
xtb doc
Index
Index