How To Install psi3 on Ubuntu
Posted on April 1, 2023 (Last modified on May 20, 2023 )
3 minutes • 522 words
Introduction
In this tutorial we learn how to install psi3 on Ubuntu.
What is psi3
psi3 is:
PSI3 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques.
It can compute energies and gradients for the following methods:
- Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF) (including analytical hessians for RHF)
- Closed shell Moeller-Plesset pertubation theory (MP2)
- Complete active space SCF (CASSCF)
- Coupled-cluster singles doubles (CCSD)
- Coupled-cluster singles doubles with pertubative triples (CCSD(T)) (only for unrestricted (UHF) reference wavefunctions)
Additionally, it can compute energies for the following methods:
- Unrestricted open shell Hartree-Fock (UHF)
- Closed/open shell Moeller-Plesset pertubation theory (MP2)
- Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component scaled MP2 theory (SCS-MP2)
- Multireference configuration-interaction (MRCI)
- Coupled-cluster singles doubles with pertubative triples (CCSD(T))
- Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
- Multireference coupled-cluster singles doubles (MRCCSD)
- Closed shell and general restricted open shell equation-of-motion coupled- cluster singles doubles (EOM-CCSD)
Further features include:
- Flexible, modular and customizable input format
- Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and MRCCSD methods
- Internal coordinate geometry optimizer
- Harmonic frequencies calculations
- One-electron properties like dipole/quadrupole moments, natural orbitals, electrostatic potential, hyperfine coupling constants or spin density
- Utilization of molecular point-group symmetry to increase efficiency
There are three methods to install psi3 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 psi3 Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install psi3 using apt-get by running the following command:
sudo apt-get -y install psi3
Install psi3 Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install psi3 using apt by running the following command:
sudo apt -y install psi3
Install psi3 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 psi3 using aptitude by running the following command:
sudo aptitude -y install psi3
How To Uninstall psi3 on Ubuntu
To uninstall only the psi3 package we can use the following command:
sudo apt-get remove psi3
Uninstall psi3 And Its Dependencies
To uninstall psi3 and its dependencies that are no longer needed by Ubuntu, we can use the command below:
sudo apt-get -y autoremove psi3
Remove psi3 Configurations and Data
To remove psi3 configuration and data from Ubuntu we can use the following command:
sudo apt-get -y purge psi3
Remove psi3 configuration, data, and all of its dependencies
We can use the following command to remove psi3 configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge psi3
Dependencies
psi3 have the following dependencies:
References
Summary
In this tutorial we learn how to install psi3 package on Ubuntu using different package management tools: apt, apt-get and aptitude.