How To Install psi3 on Debian 10

Learn how to install psi3 on Debian 10 with this tutorial. psi3 is Quantum Chemical Program Suite

Introduction

In this tutorial we learn how to install psi3 on Debian 10.

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 Debian 10. 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 Debian. 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 Debian 10

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 Debian 10, we can use the command below:

sudo apt-get -y autoremove psi3

Remove psi3 Configurations and Data

To remove psi3 configuration and data from Debian 10 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 Debian 10 using different package management tools: apt, apt-get and aptitude.