🎉 sto-ns - Fast and Accurate Mathematical Evaluations

🚀 Getting Started

Welcome to sto-ns, your lightweight solution for mathematical evaluations in quantum chemistry. This application calculates two-center Coulomb integrals over ns Slater-type orbitals. It offers a no-allocation, simple approach tailored for both semi-empirical methods and ab initio calculations.

📦 Download & Install

To begin using sto-ns, follow these steps:

1. Click the download button or visit the Releases page.
2. Choose the latest version of the application.
3. Download the file appropriate for your operating system.
4. Once downloaded, open the file to start using the application.

⚙️ System Requirements

• Operating System: Windows, macOS, or Linux
• Minimum RAM: 2 GB
• Processor: 1 GHz or faster
• .NET Framework: Not required
• Rust: Not required (this is a standalone application)

📋 Features

• Efficient calculation of two-center Coulomb integrals.
• Zero-allocation design, improving performance.
• Physics-agnostic implementation, supporting various methods such as QEq and ReaxFF.
• Suitable for both researchers and students in quantum chemistry.
• Pure Rust implementation, ensuring reliability and speed.

📖 Usage Instructions

After installation, running sto-ns is straightforward:

1. Open the application.
2. Input your parameters for the Coulomb integral calculation.
3. Click the "Calculate" button to get results almost instantly.
4. Review the output, which will be displayed in the application interface.

🛠️ Troubleshooting

If you encounter issues when using the application, consider the following tips:

• Ensure your operating system meets the minimum requirements listed above.
• Check that you have downloaded the correct file for your OS.
• If the application does not start, try redownloading the file.
• For further assistance, you may visit our GitHub Issues page to report problems or seek help.

🗂️ Examples

The sto-ns application comes with several built-in examples. These can help you understand how to set parameters and interpret results:

1. Example 1: Simple Two-Center Coulomb Integral

   • Input: 1s Slater-type orbitals
   • Output: Computed Coulomb integral value

2. Example 2: Complex Charge Equilibration

   • Input: Multiple orbital types
   • Output: Results for semi-empirical methods

These examples can be accessed within the application after installation.

📞 Support

If you need additional help, feel free to reach out. You can create an issue on GitHub or explore the community discussions.

🔗 Additional Resources

For more information on quantum chemistry and related topics, the following resources can help you:

• Learn more about Slater-type orbitals here.
• Understanding two-center Coulomb integrals here.
• General information about Rust programming can be found here.

Thank you for choosing sto-ns. We hope it serves your needs well.