Welcome to QUICK-26.03 Documentation!

Contents:

• About QUICK QM Package
• Features and Limitations
  • Features
  • Limitations
• Accuracy and Performance
  • Accuracy of energies and gradients
  • Performance of QUICK CUDA single GPU and MPI parallel versions
  • Performance of QUICK MPI+CUDA version
• Installation Guide
  • Compatible Compilers and Hardware
  • Installation
  • 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
  • HF/DFT ESP charge computation
  • Saving/Restarting calculations
• Known Issues of Current Version
  • Compile time
  • Runtime
• Release notes
  • QUICK-26.03
  • QUICK-25.03
  • QUICK-24.03
  • QUICK-23.03
  • QUICK-22.03
  • QUICK-21.03
  • QUICK-20.03
• Additional Documentation
  • [DEPRECATED] Build System: Configure Script Options
  • Build System: CMake Options
  • Testing: runtest script options
  • Running QUICK: DFT Functional Support
• 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
• All QUICK documentation versions

Note to Users: 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 11/21/2022.