computational chemistry

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

Computational chemistry with multilayer fragment methods

Utilities for computational catalysis.

We will offer a Free Software mayor command line version of HyperScientia and separate visualization tools. For a privative commercial Psideralis full mayor GUI version contact us for more information. Wiki: https://gitlab.com/Psideralis/scientific-utilities/-/wikis/home

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.

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

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