How To Install mpqc on Kali Linux

In this tutorial we learn how to install mpqc on Kali Linux. mpqc is Massively Parallel Quantum Chemistry Program

Introduction

In this tutorial we learn how to install mpqc on Kali Linux.

What is mpqc

mpqc is:

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

  • Closed shell and general restricted open shell Hartree-Fock (HF)
  • Density Functional Theory (DFT)
  • Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods:

  • Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
  • Second order open shell pertubation theory (OPT2[2])
  • Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

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

Install mpqc Using apt-get

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

sudo apt-get update

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

sudo apt-get -y install mpqc

Install mpqc Using apt

Update apt database with apt using the following command.

sudo apt update

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

sudo apt -y install mpqc

Install mpqc Using aptitude

If you want to follow this method, you might need to install aptitude on Kali Linux first since aptitude is usually not installed by default on Kali Linux. Update apt database with aptitude using the following command.

sudo aptitude update

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

sudo aptitude -y install mpqc

How To Uninstall mpqc on Kali Linux

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

sudo apt-get remove mpqc

Uninstall mpqc And Its Dependencies

To uninstall mpqc and its dependencies that are no longer needed by Kali Linux, we can use the command below:

sudo apt-get -y autoremove mpqc

Remove mpqc Configurations and Data

To remove mpqc configuration and data from Kali Linux we can use the following command:

sudo apt-get -y purge mpqc

Remove mpqc configuration, data, and all of its dependencies

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

sudo apt-get -y autoremove --purge mpqc

Dependencies

mpqc have the following dependencies:

References

Summary

In this tutorial we learn how to install mpqc package on Kali Linux using different package management tools: apt, apt-get and aptitude.