How To Install mpqc on Debian 12
Introduction
In this tutorial we learn how to install mpqc on Debian 12.
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 Debian 12. 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 Debian. 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 Debian 12
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 Debian 12, we can use the command below:
sudo apt-get -y autoremove mpqc
Remove mpqc Configurations and Data
To remove mpqc configuration and data from Debian 12 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
Dependencies
mpqc have the following dependencies:
References
Summary
In this tutorial we learn how to install mpqc package on Debian 12 using different package management tools: apt, apt-get and aptitude.