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

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

Research output: Article

1 Citation (Scopus)


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.

Original languageEnglish
Article number074107
JournalJournal of Chemical Physics
Issue number7
Publication statusPublished - febr. 21 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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  • Cite this

    Kállay, M., Nagy, P. R., Mester, D., Rolik, Z., Samu, G., Csontos, J., Csóka, J., Szabó, P. B., Gyevi-Nagy, L., Hégely, B., Ladjánszki, I., Szegedy, L., Ladóczki, B., Petrov, K., Farkas, M., Mezei, P. D., & Ganyecz, Á. (2020). The MRCC program system: Accurate quantum chemistry from water to proteins. Journal of Chemical Physics, 152(7), [074107].