Contents

Contents:

• About QUICK QM Package
• Installation Guide
  • 1. Compatible Compilers and Hardware
  • 2. Installation
  • 3. Environment Variables and Testing
  • 4. Uninstallation and Cleaning
• User Manual
  • Keywords for QUICK Input
    • 1. Hamiltonians
    • 2. Density Functional Theory
    • 3. Basis sets
    • 4. SCF Convergence
    • 5. Atomic Charges
    • 6. Geometry Optimization
  • A List of Available Basis Sets
    • Adding a Basis Set into QUICK
  • A List of Available DFT Functionals
    • 1) LDA exchange functionals
    • 2) LDA correlation funcationals
    • 3) LDA exchange correlation functionals
    • 4) GGA exchange functionals
    • 5) GGA correlation functionals
    • 6) Hybrid-GGA functionals
• Hands-on Tutorials
  • 1. HF/DFT single point energy calculation
  • 2. HF/DFT gradient calculation
  • 3. HF/DFT geometry optimization calculation
• Known Issues of Current Version
  • Installation
    • 1. BLAS object linking error in cuda version
    • 2. Atomic add function overload error
  • Runtime
    • 1. Input file open error
    • 2. Basis file open error
    • 3. Missing basis set information
• Citation
• License
  • Mozilla Public License Version 2.0
    • 1. Definitions
    • 2. License Grants and Conditions
    • 3. Responsibilities
    • 4. Inability to Comply Due to Statute or Regulation
    • 5. Termination
    • 6. Disclaimer of Warranty
    • 7. Limitation of Liability
    • 8. Litigation
    • 9. Miscellaneous
    • 10. Versions of the License
    • Exhibit A - Source Code Form License Notice
    • Exhibit B - “Incompatible With Secondary Licenses” Notice

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