Q

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.

Orbital viewer.

A Shavitt graph visualizer

⚠️ Development has moved to GitHub: https://github.com/roncofaber/pymbxas. This GitLab project is retained as a read-only archive.

A tool for building molecular and periodic systems

Friedel Oscillation eXtension (FOX)

Computational chemistry with multilayer fragment methods

Finite difference Hessians with ab initio methods

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.

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