How To Install aces3 on Debian 11
Introduction
In this tutorial we learn how to install aces3 on Debian 11.
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 Debian 11. 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 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 aces3 using aptitude by running the following command:
sudo aptitude -y install aces3
How To Uninstall aces3 on Debian 11
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 Debian 11, we can use the command below:
sudo apt-get -y autoremove aces3
Remove aces3 Configurations and Data
To remove aces3 configuration and data from Debian 11 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 Debian 11 using different package management tools: apt, apt-get and aptitude.