Welcome to QUICK-22.03 Documentation!

Contents:

• About QUICK QM Package
• Features and Limitations
  • Features
  • Limitations
• Accuracy and Performance
  • Accuracy of energies and gradients
  • Performance of QUICK CUDA serial and MPI parallel versions
  • Performance of QUICK CUDA MPI version
• Installation Guide
  • Compatible Compilers and Hardware
  • Installation and Testing
  • Uninstallation and Cleaning
• User Manual
  • Units
  • Keywords for QUICK Input
• Hands-on Tutorials
  • HF/DFT single point energy calculation
  • HF/DFT gradient calculation
  • HF/DFT geometry optimization
  • HF/DFT energies and gradients in the presence of external point charges
• Known Issues of Current Version
  • Compile time
  • Runtime
• Developer Guide
  • QUICK API
  • Adding new basis sets
  • Adding new test cases into test suite
  • Maintaining the documentation
• Citation
• License
  • Mozilla Public License Version 2.0

Note to Users: QUICK is still in the experimental stage and we do not guarantee it will work flawlessly in all your applications. But we are working hard to detect and fix issues. If you experience any compile or runtime issues, please report to us through our github repository: https://github.com/merzlab/QUICK/issues.

Last updated by Madu Manathunga on 03/03/2022.