MacroQC 1.0: An electronic structure theory software for large-scale applications.

Abstract

MacroQC is a quantum chemistry software for high-accuracy computations and large-scale chemical applications. MacroQC package features energy and analytic gradients for a broad range of many-body perturbation theory and coupled-cluster (CC) methods. Even when compared to commercial quantum chemistry software, analytical gradients of second-order perturbation theory, CC singles and doubles (CCSD), and CCSD with perturbative triples approaches are particularly efficient. MacroQC has a number of peculiar features, such as analytic gradients with the density-fitting approach, orbital-optimized methods, extended Koopman's theorem, and molecular fragmentation approaches. MacroQC provides a limited level of interoperability with some other software. The plugin system of MacroQC allows external interfaces in a developer-friendly way. The linear-scaling systematic molecular fragmentation (LSSMF) method is another distinctive feature of the MacroQC software. The LSSMF method enables one to apply high-level post-Hartree-Fock methods to large-sized molecular systems. Overall, we feel that the MacroQC program will be a valuable tool for wide scientific applications.