Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

Searching for structural similarities across billions of molecules in milliseconds

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Real time monitoring and visualization of Amber MD simulations

Documentation and development website for Avogadro2

Python input file generators for Avogadro 2

A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

Calculate corrections to thermochemical data from Gaussian output files

A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)

TCCM's xTB code

A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.

Workflow tools for high-throughput QC calculations

Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"