How To Install xtb on Debian 12
Introduction
In this tutorial we learn how to install xtb on Debian 12.
What is xtb
xtb is:
xtb program performs semiempirical quantummechanical calculations. The underlying effective Hamiltonian is derived from density functional tight binding (DFTB). This implementation of the xTB Hamiltonian is currently compatible with the zeroth, first and second level parametrisation for geometries, frequencies and non-covalent interactions (GFN) as well as with the ionisation potential and electron affinity (IPEA) parametrisation of the GFN1 Hamiltonian. The generalized born (GB) model with solvent accessable surface area (SASA) is also available available in this version. Ground state calculations for the simplified Tamm-Danceoff approximation (sTDA) with the vTB model are currently not implemented.
There are three methods to install xtb on Debian 12. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.
Install xtb Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install xtb using apt-get by running the following command:
sudo apt-get -y install xtb
Install xtb Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install xtb using apt by running the following command:
sudo apt -y install xtb
Install xtb Using aptitude
If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Debian. Update apt database with aptitude using the following command.
sudo aptitude update
After updating apt database, We can install xtb using aptitude by running the following command:
sudo aptitude -y install xtb
How To Uninstall xtb on Debian 12
To uninstall only the xtb package we can use the following command:
sudo apt-get remove xtb
Uninstall xtb And Its Dependencies
To uninstall xtb and its dependencies that are no longer needed by Debian 12, we can use the command below:
sudo apt-get -y autoremove xtb
Remove xtb Configurations and Data
To remove xtb configuration and data from Debian 12 we can use the following command:
sudo apt-get -y purge xtb
Remove xtb configuration, data, and all of its dependencies
We can use the following command to remove xtb configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge xtb
Dependencies
xtb have the following dependencies:
References
Summary
In this tutorial we learn how to install xtb package on Debian 12 using different package management tools: apt, apt-get and aptitude.
