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
  • Search

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