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.