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), 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…

• NK
  Nemzeti Kutatási Fejlesztési és Innovációs Hivatal

  Award: KKP126451
• IÉ
  Innovációs és Technológiai Minisztérium

  Award: UNKP-19-4-BME-418