An open source, GPU enabled, linear scaling ab initio and density functional theory program developed by Götz lab at University of California San Diego and Merz lab at Michigan State University.
- 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
Supported platforms: Linux and OSX
A list of installation and runtime issues can be found here.
Please cite QUICK-21.03 as follows.
Manathunga, M.; Chi, J.; Cruzeiro, V.W.D.; Keipert, K.; Pekurovsky, D.; Mu, D.; Miao, Y.;He, X.; Ayers,K; Brothers, E.; Götz, A.W.; Merz,K. M. QUICK-21.03 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2021.
QUICK is licensed under Mozilla Public License 2.0. More information can be found here.
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.