Features and Limitations

QUICK-22.03 has the following features and limitations.

Features

  • Hartree-Fock energy calculations
  • Density functional theory calculations (LDA, GGA and Hybrid-GGA functionals available).
  • Gradient and geometry optimization calculations
  • Mulliken charge analysis
  • Wide range of basis sets included
  • Supports QM/MM calculations with Amber22
  • Fortran API to use QUICK as QM energy and force engine
  • MPI parallelization for CPU platforms
  • Massively parallel GPU implementation via CUDA for Nvidia GPUs
  • Multi-GPU support via MPI + CUDA, also across multiple compute nodes

Limitations

  • Supports only closed shell systems
  • 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 SG1 grid system

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