BAGEL command not found

In this troubleshooting guide we learn how to fix BAGEL command not found error message

Introduction

When you run more command in linux terminal / console, you get the following error message

BAGEL: command not found

or when using sudo you get the following error message

sudo: BAGEL: command not found

Solutions to BAGEL: command not found

How To Fix BAGEL: command not found in Ubuntu / Debian / Kali Linux / Raspbian

In Ubuntu BAGEL is provided by bagel package.

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.

To fix this problem, we can install more using the command below.

sudo apt-get -y install bagel

This command might take some time to finish depending on your machine internet connection.

You can also use apt command to install bagel.

sudo apt -y install bagel

Or if you have aptitude installed you can use the following command.

sudo aptitude install bagel

Summary

In this tutorial we learn how to fix BAGEL command not found error in Ubuntu / Debian / Kali Linux or Raspbian distribution.