What is MacroQC?

MacroQC is an electronic structure theory software for high-accuracy computations and large-scale chemical applications. The MacroQC software is developed and maintained by Prof. Uğur Bozkaya and his research group at the Department of Chemistry, Hacettepe University, Ankara, Turkey.

Features

The MacroQC software avoids the usage of the conventional four-index electron repulsion integrals (ERIs). Instead, it uses the density-fitting technique for all methods included. MacroQC package features rich perturbation theory and coupled-cluster theory codes, as well as their orbital-optimized variants, for energy and analytic gradient computations. The attractive feature of the MacroQC software is its molecular fragment module, which enables applications of high-accuracy quantum chemical methods to large-scale chemical systems, such as biomolecules and polymers. The developed linear-scaling techniques based on molecular fragmentation approaches enable high-accuracy computations for large molecules.