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

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), secon...

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Veröffentlicht in:The Journal of chemical physics Jg. 152; H. 7; S. 074107
Hauptverfasser: Kállay, Mihály, Nagy, Péter R, Mester, Dávid, Rolik, Zoltán, Samu, Gyula, Csontos, József, Csóka, József, Szabó, P Bernát, Gyevi-Nagy, László, Hégely, Bence, Ladjánszki, István, Szegedy, Lóránt, Ladóczki, Bence, Petrov, Klára, Farkas, Máté, Mezei, Pál D, Ganyecz, Ádám
Format: Journal Article
Sprache:Englisch
Veröffentlicht: United States 21.02.2020
ISSN:1089-7690, 1089-7690
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Beschreibung
Zusammenfassung: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.
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ISSN:1089-7690
1089-7690
DOI:10.1063/1.5142048