Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the…

• NS
  National Science Foundation

  Awards: ACI-1047696, CHE-1362655
• CA
  Camille and Henry Dreyfus Foundation
• FD
  Fonds der Chemischen Industrie
• DF
  Deutsche Forschungsgemeinschaft
• M
  Max-Planck-Gesellschaft