Linear-Scaling Systematic Molecular Fragmentation Approach for Perturbation Theory and Coupled-Cluster Methods.

ABSTRACT: The coupled-cluster (CC) singles and doubles with perturbative triples [CCSD(T)] method is frequently referred to as the "gold standard" of modern computational chemistry. However, the high computational cost of CCSD(T) [O(N⁷)], where N is the number of basis functions, limits its applications to small-sized chemical systems. To address this problem, efficient implementations of linear-scaling coupled-cluster methods, which employ the systematic molecular fragmentation (SMF) approach, are reported. In this study, we aim to do the following: (1) To achieve exact linear scaling and to obtain a pure ab initio approach, we revise the handling of nonbonded interactions in the SMF approach, denoted by LSSMF. (2) A new fragmentation algorithm, which yields s

SUBMITTER: Bozkaya U 

PROVIDER: S-EPMC9476663 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature