Features and Limitations

QUICK-26.03 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

  • Electrostatic potential (ESP) calculations

  • Molden format exports 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

  • Distributed, multi-node, multi-GPU support via MPI+CUDA/MPI+HIP codes

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

Last updated by Kurt O’Hearn on 04/13/2026.