🧪 VeloxChem
Next-generation quantum chemistry software

VeloxChem is a Python-based open-source quantum chemistry package designed for both interactive use and high-performance computing (HPC) environments. It supports Jupyter notebook integration and is optimized for modern and future hardware architectures.

⚙️ Key Features
• Kohn–Sham Density Functional Theory (DFT)
• Time-Dependent DFT (TDDFT)
• Complex Polarization Propagator (CPP)
• Linear, quadratic, and cubic response functions
• Potential Energy Surface (PES) exploration (ground/excited states)
• UV/Vis, X-ray absorption (XAS, XPS), ECD, TPA spectra
• Infrared (IR), Raman, and Resonance Raman Spectroscopy (RRS)
• Classical methods: MM, IM, MD, EVB
• Conformational search and polarizable embedding (PE)
• Localized properties (LoProp, RESP)

📚 Why VeloxChem?
• Enables interactive teaching of quantum chemistry
• Facilitates rapid method development
• Ideal for building simulation workflows and data-driven research

🔗 Documentation and resources:
👉 https://veloxchem.org/docs/intro.html

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