computational chemistry

This repository contains all the required files to run ioChem-BD software using Docker.

Computational chemistry with multilayer fragment methods

A tool for building molecular and periodic systems

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

Utilities for computational catalysis.

Here, we try to fit the color scheme for atoms :)

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

The desCriptor generator for Quantum Chemical calculations with GPAW.

A package for finding minimum energy path and transition state, for FHI-aims (https://fhi-aims.org/): This project aims to provide an all-in-one package for various flavours of the chain of states methods for finding the minimum energy path(MEP). Currently the nudged elastic band method (NEB), the string method, and the growing string method are included. Originally developed by Yingyu Yao ( https://github.com/yingyuyao/aimsChain )

DFT calculations in Orca for the assignments in the MQT I course.

This program solves the Evaluation Exercises for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.

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

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