Features and Limitations¶
QUICK-24.03 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
Message Passing Interface (MPI) distributed parallelization for CPU platforms
Massively parallel, single GPU implementation via CUDA and HIP for Nvidia and AMD GPUs (HIP available in QUICK-23.08, currently disabled)
Distributed, multi-GPU support via MPI+CUDA/MPI+HIP, also across multiple compute nodes
Limitations¶
Supports energy/gradient calculations with basis functions up to f
GPU f function code is not highly optimized, requires large amount of RAM (may fail on consumer GPUs)
No open shell gradients with f functions on GPUs
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
HIP/MPI+HIP support disabled for this release due to GPU code rewrites (f basis function support), please use QUICK version 23.08b for HIP support
Last updated by Andreas Goetz on 04/25/2024.