How To Install openmolcas on Ubuntu 22.04
Introduction
In this tutorial we learn how to install openmolcas on Ubuntu 22.04.
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 22.04. 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 22.04
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 22.04, 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 22.04 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
References
Summary
In this tutorial we learn how to install openmolcas package on Ubuntu 22.04 using different package management tools: apt, apt-get and aptitude.
