Overview of Developments in the MRCC Program System

And density functional theory (DFT) calculations. This contribution outlines the general features and recent developments of the package. The most popular features include the open-ended coupled-cluster (CC) code, state-of-the-art CC singles and doubles with perturbative triples [CCSD(T)], second-order algebraic-diagrammatic construction, and combined wave function theory-DFT approaches. Cost-reduction techniques are implemented, such as natural orbital (NO), local NO (LNO), and natural auxiliary function approximations, which significantly decrease the computational demands of these methods. This paper also details the method developments made over the past five years, including efficient schemes to approach…

• NK
  Nemzeti Kutatási Fejlesztési és Innovációs Hivatal

  Awards: PD142372, FK142489
• NK
  Nemzeti Kutatási, Fejlesztési és Innovaciós Alap

  Award: TKP2021
• HE
  H2020 European Research Council

  Award: 101076972