How To Install psi4 on Ubuntu 22.04

In this tutorial we learn how to install psi4 on Ubuntu 22.04. psi4 is Quantum Chemical Program Suite

Introduction

In this tutorial we learn how to install psi4 on Ubuntu 22.04.

What is psi4

psi4 is:

PSI4 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques. PSI4 is the parallelized successor of PSI3 and includes many state-of-the-art theoretical methods.

It can compute energies, gradients and hessians for the following methods:

  • Restricted Hartree-Fock (RHF)

It can compute energies and gradients for the following methods:

  • Restricted, unrestricted and general restricted open shell Hartree-Fock (RHF/ROHF)
  • Restricted, unrestricted and general restricted open shell Densitry-Functional Theory, including density-fitting (DF-DFT)
  • Density Cumulant Functional Theory (DCFT)
  • Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
  • Density-fitted Orbital-Optimized MP2 theory (DF-OMP2)
  • (Orbital-Optimized) MP3 theory (OMP3/MP3)
  • Coupled-cluster singles doubles (CCSD)
  • Density-fitted coupled-cluster singles doubles (DF-CCSD) and with perturbative triples (DF-CCSD(T))
  • Second-order approximate coupled-cluster singles doubles (CC2)
  • Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)

Additionally, it can compute energies for the following methods:

  • Spin-component scaled MP2 theory (SCS-MP2)
  • Fourth order Moeller-Plesset perturbation theory (MP4)
  • Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
  • Density-fitted complete active space SCF (DF-CASSCF)
  • Configuration-interaction singles doubles (CISD)
  • Full configuration-interaction (FCI)
  • Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD)
  • Closed-shell Density-fitted Coupled-cluster singles doubles with perturbative triples (DF-CCSD(T))
  • Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
  • Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD)
  • Mukherjee Multireference coupled-cluster singles doubles with perturbative triples theory (mk-MRCCSD(T))
  • Second order algebraic-diagrammatic construction theory (ADC(2))
  • Quadratic configuration interaction singles doubles (QCISD)
  • Quadratic configuration interaction singles doubles with perturbative triples (QCISD(T))
  • Density Matrix Renormalization Group SCF (DMRG-SCF), CASPT2 (DMRG-CASPT2) and CI (DMRG-CI)

Further features include:

  • Flexible, modular and customizable input format via Python
  • Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and mk-MRCC methods
  • Utilization of molecular point-group symmetry to increase efficiency
  • Internal coordinate geometry optimizer
  • Harmonic frequencies calculations (via finite differences)
  • Potential surface scans
  • Counterpoise correction
  • One-electron properties like dipole/quadrupole moments, transition dipole moments, natural orbitals occupations or electrostatic potential
  • Composite methods like complete basis set extrapolation or G2/G3
  • Scalar-relativistic corrections via two-component approach (X2C)

There are three methods to install psi4 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 psi4 Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install psi4 using apt-get by running the following command:

sudo apt-get -y install psi4

Install psi4 Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install psi4 using apt by running the following command:

sudo apt -y install psi4

Install psi4 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 psi4 using aptitude by running the following command:

sudo aptitude -y install psi4

How To Uninstall psi4 on Ubuntu 22.04

To uninstall only the psi4 package we can use the following command:

sudo apt-get remove psi4

Uninstall psi4 And Its Dependencies

To uninstall psi4 and its dependencies that are no longer needed by Ubuntu 22.04, we can use the command below:

sudo apt-get -y autoremove psi4

Remove psi4 Configurations and Data

To remove psi4 configuration and data from Ubuntu 22.04 we can use the following command:

sudo apt-get -y purge psi4

Remove psi4 configuration, data, and all of its dependencies

We can use the following command to remove psi4 configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge psi4

References

Summary

In this tutorial we learn how to install psi4 package on Ubuntu 22.04 using different package management tools: apt, apt-get and aptitude.