Release notes

The new features released with each QUICK version are as follows.

QUICK-26.03

  • Improved handling of Dunning basis set formats

  • Improved SCF convergence algorithms and added option to project out for near linear dependencies

  • CUDA <= v12.4.1 recommended for CUDA codes due to known performance regressions (Hopper or older GPUs), CUDA >= v13.0.0 recommended for Blackwell GPU support

  • Electrostatic potential (ESP) support added (CPU, GPU codes)

  • Constrained geometry optimization support (DL-FIND) added

  • Restart capability via checkpoint DATA FILE added (density, geometry) (HDF5 and native formats)

  • Various other bug fixes, optimizations, and test updates (expanded automated CI testing on Github)

  • QUICK-26.03 available with AmberTools 2026

QUICK-25.03

  • AMD GPU support restored for HIP/MPI+HIP codes (requires ROCm <= v5.4.2, >= v6.2.1 due to known ROCm bugs)

  • Added Clang and NVHPC SDK (PGI) compiler support and fixes for MacOS builds

  • GPU code improvements (refactoring to unify codes, reduce memory utilization, provide better error checking, and apply fixes)

  • Updated SAD guesses to fix SCF performance regression (to match those with QUICK-21.03 for faster SCF convergence)

  • Various other bug fixes, optimizations, and test updates (expanded automated CI testing on Github)

  • QUICK-25.03 available with AmberTools 2025

QUICK-24.03

  • Added two electron repulsion integral (ERI) engine support for f basis functions to CUDA/MPI+CUDA codes (disabled be default)

  • HIP/MPI+HIP support disabled, please use QUICK version 23.08b for HIP support

  • Added initial Intel OneAPI/LLVM compiler support

  • Added support for the following basis sets: aug-cc-pVTZ, def2-TZVPD, def2-TZVPP, aug-PC-1, PC-2, and aug-PC-2

  • Various bug fixes, optimizations, and test updates

QUICK-23.03

  • Performance enhancements leading to 2x speedup of the GPU code compared to the previous release

  • Support for AMD GPUs, Multi-GPU support via MPI + HIP, also across multiple compute nodes

  • Supports accounting for long range electrostatic interactions in QM/MM simulations under periodic boundary conditions with AmberTools v23

  • Supports data exporting to MOLDEN format

  • Supports Grimme’s dispersion correction in DFT

  • Configure based legacy build system is no longer supported

QUICK-22.03

  • Performance enhancements

  • Support for spin-unrestricted calculations

  • Efficient geometry optimizations using the DL-FIND geometry optimizer

QUICK-21.03

  • Performance enhancements

  • Multi-GPU support via MPI + CUDA, also across multiple compute nodes

  • API based QM/MM capability with AmberTools v21

  • User friendly configure based and CMake based build systems

QUICK-20.03

  • Support for GPU capable DFT calculations

  • QM/MM capability with AmberTools v20 through file based interface

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