How To Install aces3 on Kali Linux

In this tutorial we learn how to install aces3 on Kali Linux. aces3 is Advanced Concepts in Electronic Structure III

Introduction

In this tutorial we learn how to install aces3 on Kali Linux.

What is aces3

aces3 is:

ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include:

Energies, analytic gradients and analytic hessians for the following methods:

  • Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
  • Second-order Moeller-Plesset pertubation theory (MP2)

Energies and analytic gradients for the following methods:

  • Coupled cluster singles and doubles (CCSD)

Additionally, it can compute energies for the following methods:

  • Coupled cluster singles and doubles with pertubative triples (CCSD(T))
  • Quadratic configuration-interaction singles and doubles (QCISD)

Excited states can be calculated by the following methods:

  • Qadratic configuration interaction singles and doubles
  • Coupled cluster equation-of-motion (EOM-CC)

It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used.

There are three methods to install aces3 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 aces3 Using apt-get

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

sudo apt-get update

After updating apt database, We can install aces3 using apt-get by running the following command:

sudo apt-get -y install aces3

Install aces3 Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install aces3 using apt by running the following command:

sudo apt -y install aces3

Install aces3 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 aces3 using aptitude by running the following command:

sudo aptitude -y install aces3

How To Uninstall aces3 on Kali Linux

To uninstall only the aces3 package we can use the following command:

sudo apt-get remove aces3

Uninstall aces3 And Its Dependencies

To uninstall aces3 and its dependencies that are no longer needed by Kali Linux, we can use the command below:

sudo apt-get -y autoremove aces3

Remove aces3 Configurations and Data

To remove aces3 configuration and data from Kali Linux we can use the following command:

sudo apt-get -y purge aces3

Remove aces3 configuration, data, and all of its dependencies

We can use the following command to remove aces3 configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge aces3

Dependencies

aces3 have the following dependencies:

References

Summary

In this tutorial we learn how to install aces3 package on Kali Linux using different package management tools: apt, apt-get and aptitude.