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 :doc:`TQChem Documentation ` 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:** * :doc:`Exchange-correlation` energies and nuclear gradients * :doc:`Semi-numerical exact exchange ` matrices and nuclear gradients * :doc:`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: .. code-block:: bash 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: .. code-block:: bash export TQCHEM_LICENSE_KEY=your_license_key **Examples and Tutorials** The :doc:`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 `_. .. toctree:: :caption: TQChem documentation :maxdepth: 2 :hidden: tqchem/index .. toctree:: :caption: Quantum Chemistry tools :maxdepth: 2 :hidden: quantum-chemistry/index quantum-chemistry/gauxc/index quantum-chemistry/libintx/index