How To Install mpqc3 on debian 9

In this tutorial we learn how to install mpqc3 on debian 9. mpqc3 is Massively Parallel Quantum Chemistry Program

Introduction

In this tutorial we learn how to install mpqc3 on debian 9.

What is mpqc3

MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion. . It can compute energies and gradients for the following methods:

  • Hartree-Fock (HF)
  • Density Functional Theory (DFT)
  • Second-order Moeller-Plesset pertubation theory (MP2) . Additionally, it can compute energies for the following methods:
  • Local MP2 (LMP2)
  • Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
  • Explicitly-correlated density-fitted coupled-cluster singles doubles (DF-CCSD-F12)
  • Explicitly-correlated density-fitted coupled-cluster singles doubles with perturbative triples (DF-CCSD(T)-F12)
  • Explicitly-correlated density-fitted complete active space SCF (DF-CASSCF-F12)
  • Explicitly-correlated density-fitted multi-reference configuration interaction (DF-MRCI-F12) . It also includes an internal coordinate geometry optimizer.

There are three ways to install mpqc3 on debian 9. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.

Install mpqc3 Using apt-get

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

sudo apt-get update

After updating apt database, We can install mpqc3 using apt-get by running the following command:

sudo apt-get -y install mpqc3

Install mpqc3 Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install mpqc3 using apt by running the following command:

sudo apt -y install mpqc3

Install mpqc3 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 mpqc3 using aptitude by running the following command:

sudo aptitude -y install mpqc3

How To Uninstall mpqc3 on debian 9

To uninstall only the mpqc3 package we can use the following command:

sudo apt-get remove mpqc3

Uninstall mpqc3 And Its Dependencies

To uninstall mpqc3 and its dependencies that are no longer needed by debian 9, we can use the command below:

sudo apt-get -y autoremove mpqc3

Remove mpqc3 Configurations and Data

To remove mpqc3 configuration and data from debian 9 we can use the following command:

sudo apt-get -y purge mpqc3

Remove mpqc3 configuration, data, and all of its dependencies

We can use the following command to remove mpqc3 configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge mpqc3

References

Summary

In this tutorial we learn how to install mpqc3 on debian 9 using different package management tools like apt, apt-get and aptitude.