quantum chemistry

OpenMolcas is a quantum chemistry software package.

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

The Dalton Project is a Python platform for molecular- and electronic-structure simulations of complex systems.

Computational chemistry with multilayer fragment methods

Orbital viewer.

This program calculates the energy of a triangulene or a graphene nanoisland -GNI- using a Huckel matrix, and diagonalizes it.

An OpenMolcas input editor.

The desCriptor generator for Quantum Chemical calculations with GPAW.

Define paths through abstract vector spaces, and work with them efficiently.

Python classes to manage input generation or analysis of ORCA output files.

Snail is an Quantum Chemistry Package intended for educational purposes

Jupyter Notebook working out the HF-Method for H2 with STO-3G - also a (quite steep) python primer.