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The MRCC program system: Accurate quantum chemistry from water to proteins

2020; American Institute of Physics; Volume: 152; Issue: 7 Linguagem: Inglês

10.1063/1.5142048

1520-9032

Mihály Kállay, Péter R. Nagy, Dávid Mester, Zoltán Rolik, Gyula Samu, József Csontos, József Csóka, P. Bernát Szabó, László Gyevi‐Nagy, Bence Hégely, István Ladjánszki, Lóránt Szegedy, Bence Ladóczki, Klára Petrov, Máté Farkas, Pál D. Mezei, Ádám Ganyecz,

Advanced NMR Techniques and Applications

MRCC is a package of ab initio and density functional quantum chemistry programs for accurate electronic structure calculations. The suite has efficient implementations of both low- and high-level correlation methods, such as second-order Møller-Plesset (MP2), random-phase approximation (RPA), second-order algebraic-diagrammatic construction [ADC(2)], coupled-cluster (CC), configuration interaction (CI), and related techniques. It has a state-of-the-art CC singles and doubles with perturbative triples [CCSD(T)] code, and its specialties, the arbitrary-order iterative and perturbative CC methods developed by automated programming tools, enable achieving convergence with regard to the level of correlation. The package also offers a collection of multi-reference CC and CI approaches. Efficient implementations of density functional theory (DFT) and more advanced combined DFT-wave function approaches are also available. Its other special features, the highly competitive linear-scaling local correlation schemes, allow for MP2, RPA, ADC(2), CCSD(T), and higher-order CC calculations for extended systems. Local correlation calculations can be considerably accelerated by multi-level approximations and DFT-embedding techniques, and an interface to molecular dynamics software is provided for quantum mechanics/molecular mechanics calculations. All components of MRCC support shared-memory parallelism, and multi-node parallelization is also available for various methods. For academic purposes, the package is available free of charge.