GQCP

GQCP provides a modular C++ and Python framework to develop and implement electronic-structure quantum chemical methods, offering access to low-level intermediates, structural run-time modifications of solvers, and support for two-component spinor bases for relativistic calculations.

Key Features:

• High-Level Interfaces: C++ and Python interfaces that map theoretical constructs in quantum chemistry to computational implementations.
• Access to Lower-Level Intermediates: Exposure of lower-level intermediates from electronic-structure algorithms to enable detailed control and analysis.
• Structural Run-Time Modifications: Ability to perform structural run-time modifications of quantum chemical solvers to adjust computations dynamically.
• Computational Building Blocks: Modular computational components that support proof-of-principle implementations of novel quantum chemical methods.

Scientific Applications:

• Method Development and Testing: Development, prototyping, and testing of new quantum chemical methodologies and proof-of-principle implementations.
• Relativistic Electronic-Structure Studies: Studies using two-component spinor bases for accurate modeling of relativistic effects in heavy elements and their compounds.

Methodology:

Modular computational framework that exposes high-level abstractions and low-level intermediates, supports structural run-time modifications of solvers, and is accessible via C++ and Python.