Welcome to AnoopLab’s Wiki !!

Hello there !!


We are a theoretical and computational chemistry research group at the Indian Institute of Technology Kharagpur, India.

Want to know more about our research ? Click here

This preliminary guide is created for the following reasons

  • Help beginners to quick start computational chemistry

  • Set up different softwares in the IIT KGP supercomputing facility.

  • Some essential tutorials about linux and programming

Want to help?

Please feel free to contribute. Send PR to our github repo.

Quantum Chemistry Packages

Currently we can offer help for these softwares

  • Gaussian

  • ORCA

  • Turbomole

  • xtb

  • PyAR

  • Psi4

  • CFour

  • Mopac

External Libraries/Packages

  • Conda Python

  • OpenMPI

  • OpenBLAS

  • Scalapack

  • Lapack