mjw99 / quick

QUICK: A GPU-enabled ab intio quantum chemistry software package

An open source, GPU enabled, linear scaling ab initio and density functional theory program developed by Goetz lab at University of California San Diego and Merz lab at Michigan State University.

Features

• Single point Hartree-Fock calculations (closed shell only)
• Density functional theory calculations (LDA, GGA and Hybrid-GGA functionals available, closed shell only).
• Gradient and geometry optimization calculations (LBFGS solver available)
• Mulliken charge analysis

Installation

Supported platforms: Linux and OSX

• Installation Guide
  1. Compatible Compilers and Hardware
  2. Installation
  3. Testing
  4. Uninstallation

Getting Started

• Hands-on Tutorials
• User Manual

Known Issues

A list of installation and runtime issues can be found here.

Citation

Please cite QUICK-20.06 as follows.

Manathunga, M.; Chi, J.; Cruzeiro, V.W.D.; Mu, D.; Keipert, C.; Miao,Y.; He, X.; Ayers,K; Brothers, E.; Götz, A.W.; Merz,K. M. QUICK-20.06 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2020.

License

QUICK is licensed uder Mozilla Public License 2.0. More information can be found here.

Special Note to Users

QUICK is still in the experimental stage and we do not guarantee it will work flawlessly in all your applications. But we are working hard to detect and fix issues. If you experience any compile or runtime issues, please report to us through issues section of this repository.