New Basis Set Exchange

New Basis Set Exchange provides a centralized, up-to-date repository of basis sets for quantum chemical calculations and modeling of molecular electronic properties.

Key Features:

• Comprehensive Repository: A centralized library of a wide array of basis sets used in quantum chemistry that is continuously updated.
• Stand-alone Basis Set Data Library: Basis set data are separated into a dedicated library for programmatic access.
• API Access: The dedicated library is accessible via an Application Programming Interface (API).
• Modern Software Design: The BSE has been redeveloped using contemporary software design principles to improve robustness and future adaptability.

Scientific Applications:

• Quantum Chemical Calculations: Provision of basis sets for use in quantum chemical calculations.
• Modeling Molecular Electronic Properties: Enabling accurate modeling of molecular systems and their electronic properties.
• Basis Set Development and Distribution: Facilitating distribution and reuse of published basis sets for creators and researchers.

Methodology:

Basis set data are separated into a dedicated library accessible via an API, and the architecture was updated using contemporary software design principles.