Terra Quantum Chemistry Documentation
Welcome to the Terra Quantum computational chemistry software documentation portal. This site provides comprehensive documentation for Terra Quantum AG’s suite of tools designed for researchers, developers, and computational chemists who require reliable, high-performance solutions for molecular modeling, simulation, and complex computational chemistry workflows.
Overview
TQChem
tqchem is a Python package for molecular modeling and simulation, providing
algorithms for conformer search, docking simulations, and spectral prediction.
It offers both a Python API and a command-line interface (CLI) for
flexible integration into computational workflows.
Key Features:
Conformer search using the TTConf algorithm
Molecular docking simulations
Spectral predictions (IR, etc.)
Integration with various quantum chemistry packages
Both API and CLI interfaces
Quantum Chemistry Tools
Terra Quantum provides GPU-accelerated Python bindings for high-performance quantum chemistry computations, optimized for modern GPU architectures and designed to integrate seamlessly with existing Python-based workflows.
Key Features:
Exchange-correlation energies and nuclear gradients
Semi-numerical exact exchange matrices and nuclear gradients
Density-fitted Coulomb matrices and nuclear gradients
GPU acceleration (CUDA) for large-scale calculations
Integration with NumPy/Eigen and PySCF for basis and molecule construction
Getting Started
Installation
TQChem and the quantum chemistry tools can be installed via conda:
conda install tqchem tqignite-libs -c conda-forge -c https://repo.prefix.dev/terraquantumag
All Terra Quantum chemistry software requires a license key for execution. This can be set via the TQCHEM_LICENSE_KEY environment variable:
export TQCHEM_LICENSE_KEY=your_license_key
Examples and Tutorials
The TQChem Examples section provides Jupyter notebook tutorials covering the use of TQChem. For the quantum chemistry tools, please refer to the usage sections of the respective documentation.
Getting a license key
Note
A free academic license is offered for non-commercial academic purposes. To obtain a license, please complete the application form available on Terra Quantum’s website.