quantum chemistry

OpenMolcas is a quantum chemistry software package.

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

Computational chemistry with multilayer fragment methods

PyMBXAS: Python-based MBXAS implementation

Code for the calculation of Four (4) and Six (6)-wave mixing spectra from semi-classical (surface hopping) simulations.

A tool for building molecular and periodic systems

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

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

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.

FraME: A library for Fragment-based Multiscale Embedding

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

Portable and performant packaging of computational chemistry apps, libraries and tools with Nix.

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.

Programs developed for the Quantum Package.