How To Install openmolcas on Ubuntu

Posted on April 1, 2023  (Last modified on May 20, 2023 )

3 minutes  • 437 words

Introduction

In this tutorial we learn how to install openmolcas on Ubuntu.

What is openmolcas

openmolcas is:

The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

It can compute energies, gradients and hessians for the following methods:

• Hartree-Fock SCF (HF)
• Complete active space SCF (CASSCF)

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 and restricted active space SCF (CASSCF/RASSCF)

Additionally, it can compute energies for the following methods:

• Closed shell Moeller-Plesset perturbation theory (MP2)
• Complete active space second order perturbation theory (CASPT2)
• Coupled-cluster singles doubles (CCSD), optionally wihth Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI)
• CD/RI Coupled-cluster singles doubles with perturbative triples (CCSD(T))
• Density Matrix Renormalization Group SCF (DMRG-SCF)

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

Install openmolcas Using apt-get

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

sudo apt-get update

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

sudo apt-get -y install openmolcas

Install openmolcas Using apt

Update apt database with apt using the following command.

sudo apt update

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

sudo apt -y install openmolcas

Install openmolcas 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 Ubuntu. Update apt database with aptitude using the following command.

sudo aptitude update

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

sudo aptitude -y install openmolcas

How To Uninstall openmolcas on Ubuntu

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

sudo apt-get remove openmolcas

Uninstall openmolcas And Its Dependencies

To uninstall openmolcas and its dependencies that are no longer needed by Ubuntu, we can use the command below:

sudo apt-get -y autoremove openmolcas

Remove openmolcas Configurations and Data

To remove openmolcas configuration and data from Ubuntu we can use the following command:

sudo apt-get -y purge openmolcas

Remove openmolcas configuration, data, and all of its dependencies

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

sudo apt-get -y autoremove --purge openmolcas

Dependencies

openmolcas have the following dependencies:

• libc6
• libgfortran5
• libgomp1
• libopenblas64-0
• openmolcas-data
• python3
• python3-pyparsing
• python3-six

References

• openmolcas website

Summary

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