/tools

MOKIT is a software tool that facilitates the transfer of molecular orbitals between various quantum chemistry packages and automates multi-reference calculations. It provides utilities for users to perform complex quantum chemistry computations in a streamlined manner.

PythonCompphys is a collection of Jupyter notebooks that cover various topics in computational physics, with a strong emphasis on computational chemistry methods like Hartree-Fock and Density Functional Theory. It serves as a tutorial resource for understanding molecular simulations and quantum mechanics.

DFTCXX is a C++ based program designed for educational purposes that calculates the electronic structure of simple molecules using Density Functional Theory (DFT) at the LDA level. It provides a documented source code to help students understand the underlying algorithms of electronic structure calculations.

ISiCLE is an in silico chemical library engine that calculates high-accuracy chemical properties by generating 3D molecular conformations and optimizing them through simulations. It predicts properties such as collision cross sections and NMR chemical shifts, emphasizing results from probable conformations.

Overreact is a library and command-line tool designed for building and analyzing microkinetic models based on first-principles calculations. It facilitates hypothesis testing in chemical kinetics by allowing users to specify elementary reactions and analyze their outcomes using computational chemistry data.

Forte is an open-source plugin for Psi4 that provides various quantum chemistry methods for strongly correlated electrons. It facilitates molecular simulations and can be used to predict molecular properties.

VOTCA is a software package that includes VOTCA-CSG for developing coarse-grained potentials from atomistic simulations and VOTCA-XTP for calculating electronically excited states and dynamics in molecular materials. It is designed for molecular simulations and quantum-classical embedding, making it a valuable tool in computational chemistry.

OpenFermion-ProjectQ is a plugin that allows for circuit simulation and compilation in quantum computing, specifically targeting fermionic systems. It interfaces with OpenFermion to facilitate the analysis and compilation of quantum algorithms related to electronic structure.

PyQInt is an educational Python implementation of the Hartree-Fock method, designed to provide transparency in electronic structure calculations. It supports various molecular integrals and geometry optimization, making it a useful tool for learning and prototyping in computational chemistry.

OpenQDC is an open-source hub that consolidates over 40 quantum mechanics datasets, making them readily available for machine learning applications in molecular property prediction. It supports the download of a vast array of quantum data, facilitating research in computational chemistry.

The cp2k-input-tools repository offers a set of pure-Python tools for creating, validating, and converting CP2K input files. It includes features for generating new input configurations and parsing existing ones, facilitating the use of CP2K for molecular simulations.

PyCC is a Python-based implementation of the coupled cluster method used in quantum chemistry. It provides capabilities for calculating molecular energies and is designed for various quantum chemistry applications, including real-time simulations.

Chemoton is a Python framework that automates the exploration of complex chemical reaction networks using quantum chemical methods. It allows users to build workflows that investigate the reactivity of chemical systems, integrating with various quantum chemical software programs.

PyFock is a pure Python Gaussian basis DFT code that enables efficient quantum chemistry calculations with GPU acceleration. It is designed for molecular systems and supports various functionalities for calculating molecular integrals and properties.

AaronTools.py is a Python library designed to automate routine tasks in quantum chemistry computations. It offers features for generating molecular structures, calculating steric parameters, and setting up quantum computation processes, making it a valuable tool for computational chemists.

Psi4Education offers a suite of computational chemistry lab activities designed for educational purposes. It includes both WebMO labs for quantum chemistry computations and Python labs for data collection and analysis within a Jupyter notebook environment.

This tool provides modifications for VASP to control occupation matrices during DFT+U calculations, allowing users to set specific electronic occupations and achieve localization at specific sites. It is useful for studying electronic structures and optimizing molecular configurations.

ModelHamiltonian is a Python utility that generates 1- and 2-electron integrals for various model Hamiltonians, facilitating their use in molecular quantum chemistry software. It allows users to specify connectivity and Hamiltonians, producing outputs suitable for integration with other computational tools.

Libra is a computational chemistry library designed for methodology discovery in quantum nonadiabatic dynamics. It provides tools for simulating molecular interactions and dynamics, particularly in the context of quantum chemistry.

The std2 program computes excited states and response functions using various simplified TD-DFT methods, making it a valuable tool for researchers in quantum chemistry and molecular simulations.

ARC (Automated Rate Calculator) is a tool designed to automate electronic structure calculations, providing high-quality thermodynamic and kinetic data for chemical kinetic modeling. It processes molecular representations to compute properties such as thermodynamic values and rate coefficients.

SlowQuant is a Python-based molecular quantum chemistry program designed for both classic and quantum computing applications. It specializes in unitary parameterized wave functions and linear response methods, providing tools for simulating molecular properties and behaviors.

This repository hosts various programming projects related to quantum chemistry, including methods for vibrational analysis and energy calculations. It serves as a resource for summer program participants to engage with computational chemistry concepts and tools.

The openff-fragmenter is a Python package designed to fragment molecules for quantum mechanics torsion scans. It allows users to visualize and manipulate molecular fragments, making it a useful tool in molecular design and computational chemistry.