PSI4 1.4: Open-source software for high-throughput quantum chemistry - Smith, Daniel G. A.; Burns, Lori A.; Simmonett, Andrew C.; Parrish, Robert M.; Schieber, Matthew C.; Galvelis, Raimondas; Kraus, Peter; Kruse, Holger; Di Remigio, Roberto; Alenaizan, Asem; James, Andrew M.; Lehtola, Susi; et al. (The Journal of chemical physics, 2020)
Keywords: Computer programming; Computer software; Configuration interaction; Coupled-cluster methods; Density functional theory; Electronic Structure Software; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; MATHEMATICS AND COMPUTING; Perturbation theory; Programming languages; Quantum chemistry; Theoretical computer science