Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory.

ABSTRACT: We present an efficient, asymptotically linear-scaling implementation of the canonically O(N8) coupled-cluster method with singles, doubles, and full triples excitations (CCSDT) method. We apply the domain-based local pair natural orbital (DLPNO) approach for computing CCSDT amplitudes. Our method, called DLPNO-CCSDT, uses the converged coupled-cluster amplitudes from a preceding DLPNO-CCSD(T) computation as a starting point for the solution of the CCSDT equations in the local natural orbital basis. To simplify the working equations, we t₁-dress our two-electron integrals and Fock matrices, allowing our equations to take on the form of CCDT. With appropriate parameters, our method can recover more than 99.99% of the total canonical CCSDT correlation energy. In addition, w

SUBMITTER: Jiang A 

PROVIDER: S-EPMC11912218 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature