Q

quantum chemistry

OpenMolcas is a quantum chemistry software package.

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

A tool for building molecular and periodic systems

Computational chemistry with multilayer fragment methods

A Shavitt graph visualizer

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

PyMBXAS: Python-based Many-Body X-ray Absorption Spectroscopy

Orbital viewer.

Finite difference Hessians with ab initio methods

Friedel Oscillation eXtension (FOX)

The desCriptor generator for Quantum Chemical calculations with GPAW.

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

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

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

An OpenMolcas input editor.

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

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.