How To Install bagel on Debian 11

In this tutorial we learn how to install bagel on Debian 11. bagel is Computational Chemistry Package

Introduction

In this tutorial we learn how to install bagel on Debian 11.

What is bagel

bagel is:

BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements.

It can compute energies and gradients for the following methods:

  • Hartree-Fock (HF)
  • Density-Functional Theory (DFT)
  • Second-order Moeller-Plesset perturbation theory (MP2)
  • Complete active space SCF (CASSCF)
  • Complete active space second order perturbation theory (CASPT2)
  • Extended multistate CASPT2 (XMS-CASPT2)

Additionally, it can compute energies for the following methods:

  • Configuration-interaction singles (CIS)
  • Full configuration-interaction (FCI)
  • Multi-state internally contracted multireference configuration-interaction (ic-MRCI)
  • N-electron valence-state second order perturbation theory (NEVPT2)
  • Active-space decomposition (ASD) for dimers and for multiple sites via density matrix renormalization group (ASD-DMRG)

BAGEL is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies.

BAGEL does not include a disk interface, so computations need to fit in memory.

There are three methods to install bagel on Debian 11. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.

Install bagel Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install bagel using apt-get by running the following command:

sudo apt-get -y install bagel

Install bagel Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install bagel using apt by running the following command:

sudo apt -y install bagel

Install bagel 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 bagel using aptitude by running the following command:

sudo aptitude -y install bagel

How To Uninstall bagel on Debian 11

To uninstall only the bagel package we can use the following command:

sudo apt-get remove bagel

Uninstall bagel And Its Dependencies

To uninstall bagel and its dependencies that are no longer needed by Debian 11, we can use the command below:

sudo apt-get -y autoremove bagel

Remove bagel Configurations and Data

To remove bagel configuration and data from Debian 11 we can use the following command:

sudo apt-get -y purge bagel

Remove bagel configuration, data, and all of its dependencies

We can use the following command to remove bagel configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge bagel

Dependencies

bagel have the following dependencies:

References

Summary

In this tutorial we learn how to install bagel package on Debian 11 using different package management tools: apt, apt-get and aptitude.