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

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