About QUICK QM Package

QUICK is a GPU enabled linear scaling ab initio and density functional theory program for calculation of energies, charges and geometries of organic/biomolecular systems. Available features include:

• Single point ab initio and density functional theory calculations (LGA, GGA and Hybrid-GGA functionals available).
• Gradient and geometry optimization calculations (LBFGS solver available)
• Mulliken charge analysis

The program was originally developed by Ed Brothers. His work includes the development of the standard Hartree-Fock and density functional theory energy and gradient calculations, geometry optimization routines, Mulliken charge analysis, strategy and front end of the program. Ken Ayers and Xiao He optimized the code. Yipu Miao implemented the GPU enabled ERI engine and laid the foundation for GPU enabled DFT calculations.

Madu Manathunga, Dawei Mu, Andy Götz and Kennie Merz currently develop and maintain the code. Contact: quick.merzlab@gmail.com

Last updated by Madu Manathunga on 03/05/2020.