How To Install mpqc on Ubuntu 22.04
Introduction
In this tutorial we learn how to install mpqc
on Ubuntu 22.04.
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 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 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 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 mpqc
using aptitude
by running the following command:
sudo aptitude -y install mpqc
How To Uninstall mpqc on Ubuntu 22.04
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 Ubuntu 22.04, we can use the command below:
sudo apt-get -y autoremove mpqc
Remove mpqc Configurations and Data
To remove mpqc
configuration and data from Ubuntu 22.04 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
References
Summary
In this tutorial we learn how to install mpqc
package on Ubuntu 22.04 using different package management tools: apt
, apt-get
and aptitude
.