Features and Limitations

QUICK-development has the following features and limitations.

Features

  • Hartree-Fock theory
  • Density functional theory (LDA, GGA and Hybrid-GGA functionals)
  • Grimme type dispersion corrections
  • Restricted closed-shell and unrestricted open-shell wavefunctions
  • Gradient and geometry optimization calculations
  • Mulliken charge analysis
  • Exports Molden format for visualization of geometry and orbital data
  • Wide range of popular Gaussian basis sets included
  • Supports QM/MM calculations with Amber22 and later
  • Fortran API to use QUICK as QM energy and force engine
  • MPI parallelization for CPU platforms
  • Massively parallel GPU implementation via CUDA and HIP for Nvidia and AMD GPUs
  • Multi-GPU support via MPI + CUDA/HIP, also across multiple compute nodes

Limitations

  • Supports energy/gradient calculations with basis functions up to d
  • Supports only Cartesian basis functions (no spherical harmonics)
  • Effective core potentials (ECPs) are not supported
  • DFT calculations are performed exclusively using the SG1 grid system
  • No meta-GGA nor range-separated hybrid functionals are supported at present

Last updated by Madu Manathunga on 11/21/2022.