pymolcas command not found

In this troubleshooting guide we learn how to fix pymolcas command not found error message

Introduction

When you run more command in linux terminal / console, you get the following error message

pymolcas: command not found

or when using sudo you get the following error message

sudo: pymolcas: command not found

Solutions to pymolcas: command not found

How To Fix pymolcas: command not found in Ubuntu / Debian / Kali Linux / Raspbian

In Ubuntu pymolcas is provided by openmolcas package.

openmolcas is:

The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

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

  • Hartree-Fock SCF (HF)
  • Complete active space SCF (CASSCF)

It can compute energies and gradients for the following methods:

  • Hartree-Fock (HF)
  • Density-Functional Theory (DFT)
  • Second-order Moeller-Plesset perturbation theory (MP2)
  • Complete and restricted active space SCF (CASSCF/RASSCF)

Additionally, it can compute energies for the following methods:

  • Closed shell Moeller-Plesset perturbation theory (MP2)
  • Complete active space second order perturbation theory (CASPT2)
  • Coupled-cluster singles doubles (CCSD), optionally wihth Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI)
  • CD/RI Coupled-cluster singles doubles with perturbative triples (CCSD(T))
  • Density Matrix Renormalization Group SCF (DMRG-SCF)

To fix this problem, we can install more using the command below.

sudo apt-get -y install openmolcas

This command might take some time to finish depending on your machine internet connection.

You can also use apt command to install openmolcas.

sudo apt -y install openmolcas

Or if you have aptitude installed you can use the following command.

sudo aptitude install openmolcas

Summary

In this tutorial we learn how to fix pymolcas command not found error in Ubuntu / Debian / Kali Linux or Raspbian distribution.